| Hydrogen | H2 | 2.016 | 2 | 0 | |
| Beryllium hydride | BeH2 | 11.028 | 3 | 0 | |
| Boron hydride | BH3 | 13.835 | 4 | 0 | |
| Methane | CH4 | 16.042 | 5 | 1 | |
| Hydroxide ion | OH(-) | 17.007 | 2 | 0 | |
| Hydroxyl radical | OH(r) | 17.007 | 2 | 0 | |
| Ammonia | NH3 | 17.031 | 4 | 0 | Amine |
| Water | H2O | 18.015 | 3 | 0 | |
| Ammonium ion | NH4(+) | 18.038 | 5 | 0 | |
| Hydronium ion | H3O(+) | 19.023 | 4 | 0 | |
| Hydrogen fluoride | HF | 20.006 | 2 | 0 | |
| Ethyne | HCCH | 26.037 | 4 | 2 | Alkyne |
| Hydrogen cyanide | HCN | 27.025 | 3 | 1 | |
| Diborane | B2H6 | 27.67 | 8 | 0 | |
| Nitrogen | N2 | 28.013 | 2 | 0 | |
| Ethene | CH2CH2 | 28.053 | 6 | 2 | Alkene |
| Nitric oxide | NO(r) | 30.006 | 2 | 0 | |
| Methanal | CH2O | 30.026 | 4 | 1 | Aldehyde |
| Carbon monoxide | CO | 30.026 | 2 | 1 | |
| Ethane | CH3CH3 | 30.069 | 8 | 2 | |
| Hyponitrous acid | HNO | 31.014 | 3 | 0 | |
| Methylamine | CH3NH2 | 31.057 | 7 | 1 | Amine |
| Peroxide ion | O2(2-) | 31.999 | 2 | 0 | |
| Oxygen | O2 | 31.999 | 2 | 0 | |
| Superoxide ion | O2(1-) | 31.999 | 2 | 0 | |
| Methanol | CH3OH | 32.042 | 6 | 1 | Alcohol |
| Hydrazine | N2H4 | 32.045 | 6 | 0 | |
| Silane | SiH4 | 32.117 | 5 | 0 | |
| Phosphine | PH3 | 33.998 | 4 | 0 | |
| Hydrogen peroxide | H2O2 | 34.015 | 4 | 0 | |
| Fluoromethane | CH3F | 34.033 | 5 | 1 | Halo_alkane |
| Hydrogen sulfide | H2S | 34.081 | 3 | 0 | |
| Hydrogen chloride | HCl | 36.461 | 2 | 0 | |
| Fluorine | F2 | 37.997 | 2 | 0 | |
| Propyne | C3H4 | 40.064 | 7 | 3 | Alkyne |
| Acetonitrile | C2H3N | 41.052 | 6 | 2 | |
| Propene | C3H6 | 42.08 | 9 | 3 | Alkene |
| Carbon dioxide | CO2 | 44.009 | 3 | 1 | |
| Nitrous oxide | N2O | 44.013 | 3 | 0 | |
| Ethanal | C2H4O | 44.053 | 7 | 2 | Aldehyde |
| Propane | C3H8 | 44.096 | 11 | 3 | |
| Formate | CHO2 | 45.017 | 4 | 1 | Carboxylic |
| Dimethylamine | C2H7N | 45.084 | 10 | 2 | |
| Nitrite ion | NO2(-) | 46.006 | 3 | 0 | |
| Nitrogen dioxide ion | NO2(+) | 46.006 | 3 | 0 | |
| Nitrogen dioxide | NO2(r) | 46.006 | 3 | 0 | |
| Methanoic acid | CH2O2 | 46.025 | 5 | 1 | Carboxylic |
| Ethanol | C2H6O | 46.068 | 9 | 2 | Alcohol |
| Dimethyl ether | C2H6O | 46.068 | 9 | 2 | |
| Ethylamine | C2H8N | 46.092 | 11 | 2 | |
| Nitrous acid | HNO2 | 47.013 | 4 | 0 | |
| Ozone | O3 | 47.998 | 3 | 0 | |
| Methanethiol | CH4S | 48.107 | 6 | 1 | |
| Chloromethane | CH3Cl | 50.487 | 5 | 1 | Halo_alkane |
| Hypochlorite ion | ClO(-) | 51.452 | 2 | 0 | |
| Chlorine monoxide | ClO(r) | 51.452 | 2 | 0 | |
| Difluoromethane | CH2F2 | 52.023 | 5 | 1 | Halo_alkane |
| Hypochlorous acid | HClO | 52.46 | 3 | 0 | |
| Oxygen difluoride | OF2 | 53.996 | 3 | 0 | |
| 1-butyne | C4H6 | 54.09 | 10 | 4 | Alkyne |
| 2-butyne | C4H6 | 54.09 | 10 | 4 | Alkyne |
| Chlorine fluoride | ClF | 54.451 | 2 | 0 | |
| Propionitrile | C3H5N | 55.078 | 9 | 3 | |
| Prop-2-enal | C3H4O | 56.063 | 8 | 3 | Alkene;Aldehyde |
| Z-2-butene | C4H8 | 56.106 | 12 | 4 | Alkene |
| 1-butene | C4H8 | 56.106 | 12 | 4 | Alkene |
| E-2-butene | C4H8 | 56.106 | 12 | 4 | Alkene |
| Propanal | C3H6O | 58.079 | 10 | 3 | Aldehyde |
| 1-hydroxy-1-propene | C3H6O | 58.079 | 10 | 3 | |
| Propanone | C3H6O | 58.079 | 10 | 3 | Ketone |
| Thiocyanate ion | SCN(-) | 58.082 | 3 | 1 | |
| Isobutane | C4H10 | 58.122 | 14 | 4 | |
| Butane | C4H10 | 58.122 | 14 | 4 | |
| Acetamide | C2H5NO | 59.067 | 9 | 2 | Amide |
| Trimethylamine | C3H9N | 59.11 | 13 | 3 | Amine |
| 1-propanamine | C3H9N | 59.11 | 13 | 3 | |
| 2-propanamine | C3H9N | 59.11 | 13 | 3 | |
| Carbonate ion | CO3(2-) | 60.009 | 4 | 1 | |
| Methyl methanoate | C2H4O2 | 60.052 | 8 | 2 | Ester |
| Ethanoic acid | CH3COOH | 60.052 | 8 | 2 | Carboxylic |
| Urea | CH4N2O | 60.055 | 8 | 1 | |
| 2-propanol | C3H8O | 60.095 | 12 | 3 | Alcohol |
| Propanol | C3H8O | 60.095 | 12 | 3 | Alcohol |
| Methyl ethyl ether | C3H8O | 60.095 | 12 | 3 | |
| Bicarbonate ion | HCO3(-) | 61.017 | 5 | 1 | |
| Nitromethane | CH3NO2 | 61.04 | 7 | 1 | |
| 2-aminoethanol | C2H7NO | 61.083 | 11 | 2 | Alcohol |
| Boric acid | B(OH)3 | 61.833 | 7 | 0 | |
| Nitrogen trioxide | NO3(r) | 62.005 | 4 | 0 | |
| Nitrate ion | NO3(-) | 62.005 | 4 | 0 | |
| Carbonic acid | H2CO3 | 62.025 | 6 | 1 | |
| 1,2-ethandiol | C2H6O2 | 62.068 | 10 | 2 | Alcohol |
| Silicon dioxide | SiO2 | 62.1 | 3 | 0 | |
| Ethanethiol | C2H6S | 62.134 | 9 | 2 | |
| Nitric acid | HNO3 | 63.013 | 5 | 0 | |
| Sulfur dioxide | SO2 | 64.064 | 3 | 0 | |
| Chloroethane | C2H5Cl | 64.514 | 8 | 2 | Halo_alkane |
| Dinitrogen difluoride (e) | N2F2(E) | 66.01 | 4 | 0 | |
| Dinitrogen difluoride (z) | N2F2(Z) | 66.01 | 4 | 0 | |
| Cyclopenta-1,3-diene | C5H6 | 66.101 | 11 | 5 | Alkene |
| 1h-pyrrole | C4H5N | 67.089 | 10 | 4 | Aromatic |
| Chlorine dioxide cation | ClO2(+) | 67.452 | 3 | 0 | |
| Chlorine dioxide | ClO2(r) | 67.452 | 3 | 0 | |
| Chlorite ion | ClO2(-) | 67.452 | 3 | 0 | |
| Boron trifluoride | BF3 | 67.806 | 4 | 0 | |
| Furan | C4H4O | 68.074 | 9 | 4 | Aromatic |
| 1h-pyrazole | C3H4N2 | 68.077 | 9 | 3 | Aromatic |
| Imidazole | C3H4N2 | 68.077 | 9 | 3 | Aromatic |
| 3z-penta-1,3-diene | C5H8 | 68.117 | 13 | 5 | Alkene |
| 3e-penta-1,3-diene | C5H8 | 68.117 | 13 | 5 | Alkene |
| Cyclopentene | C5H8 | 68.117 | 13 | 5 | Alkene |
| 2-methylbuta-1,3-diene | C5H8 | 68.117 | 13 | 5 | Alkene |
| Chlorous acid | HClO2 | 68.46 | 4 | 0 | |
| 1,3-oxazole | C3H3NO | 69.062 | 8 | 3 | Aromatic |
| 1,2-oxazole | C3H3NO | 69.063 | 8 | 3 | Aromatic |
| Butyronitrile | C4H7N | 69.105 | 12 | 4 | |
| Isobutyronitrile | C4H7N | 69.105 | 12 | 4 | |
| Trifluoromethane | CHF3 | 70.014 | 5 | 1 | Halo_alkane |
| Methyl vinyl ketone | C4H6O | 70.09 | 11 | 4 | Alkene;Ketone |
| E-2-pentene | C5H10 | 70.133 | 15 | 5 | Alkene |
| 2-methylbut-2-ene | C5H10 | 70.133 | 15 | 5 | Alkene |
| Cyclopentane | C5H10 | 70.133 | 15 | 5 | |
| Z-2-pentene | C5H10 | 70.133 | 15 | 5 | Alkene |
| 1-pentene | C5H10 | 70.133 | 15 | 5 | Alkene |
| Chlorine | Cl2 | 70.906 | 2 | 0 | |
| Nitrogen trifluoride | NF3 | 71.002 | 4 | 0 | |
| Pyrrolidine | C4H9N | 71.121 | 14 | 4 | |
| 2-hydroxy-1-butene | C4H8O | 72.106 | 13 | 4 | |
| 2-methyl-propanal | C4H8O | 72.106 | 13 | 4 | Aldehyde |
| Butanone | C4H8O | 72.106 | 13 | 4 | Ketone |
| Tetrahydrofuran | C4H8O | 72.106 | 13 | 4 | |
| Butanal | C4H8O | 72.106 | 13 | 4 | Aldehyde |
| Isopentane | C5H12 | 72.149 | 17 | 5 | |
| Pentane | C5H12 | 72.149 | 17 | 5 | |
| Glyoxylate | C2HO3 | 73.027 | 6 | 2 | Aldehyde;Carboxylic |
| N-methyl-acetamide | C3H7NO | 73.094 | 12 | 3 | Amide |
| N,n-dimethylformamide | C3H7NO | 73.094 | 12 | 3 | Amide |
| N-methylacetamide | C3H7NO | 73.094 | 12 | 3 | Amide |
| 1-butanamine | C4H11N | 73.137 | 16 | 4 | |
| Diethylamine | C4H11N | 73.137 | 16 | 4 | |
| S-sec-butylamine | C4H11N | 73.137 | 16 | 4 | Chiral |
| Tert-butylamine | C4H11N | 73.137 | 16 | 4 | |
| Ethyl methanoate | C3H6O2 | 74.078 | 11 | 3 | Ester |
| Propanoic acid | C3H6O2 | 74.078 | 11 | 3 | Carboxylic |
| Methyl ethanoate | C3H6O2 | 74.078 | 11 | 3 | Ester |
| 1-butanol | C4H10O | 74.122 | 15 | 4 | Alcohol |
| 2-methylpropan-2-ol | C4H10O | 74.122 | 15 | 4 | Alcohol |
| Isobutanol | C4H10O | 74.122 | 15 | 4 | Alcohol |
| Diethyl ether | C4H10O | 74.122 | 15 | 4 | |
| 2r-butan-2-ol | C4H10O | 74.122 | 15 | 4 | Alcohol |
| 2s-butan-2-ol | C4H10O | 74.122 | 15 | 4 | Chiral;Alcohol |
| Nitroethane | C2H5NO2 | 75.067 | 10 | 2 | |
| Glycine | C2H5NO2 | 75.067 | 10 | 2 | Amine;Carboxylic |
| Dinitrogen trioxide | N2O3 | 76.012 | 5 | 0 | |
| Glycolic acid | C2H4O3 | 76.051 | 9 | 2 | Alcohol;Carboxylic |
| Glycolate | C2H3O3 | 76.051 | 9 | 2 | Alcohol;Carboxylic |
| Carbon_disulfide | CS2 | 76.141 | 3 | 1 | |
| Propane-2-thiol | C3H8S | 76.161 | 12 | 3 | |
| Propane-1-thiol | C3H8S | 76.161 | 12 | 3 | |
| 3-chloropropene | C3H5Cl | 76.525 | 9 | 3 | Alkene;Halo_alkane |
| Benzene | C6H6 | 78.112 | 12 | 6 | Aromatic |
| 2-thioethanol | C2H6OS | 78.133 | 10 | 2 | Alcohol |
| Dimethyl sulfoxide | C2H6OS | 78.133 | 10 | 2 | |
| Beta-mercaptoethylamine | C2H8NS | 78.157 | 12 | 2 | |
| Chloroacetaldehyde | C2H3ClO | 78.498 | 7 | 2 | Halo_alkane;Aldehyde |
| 2-chloropropane | C3H7Cl | 78.541 | 11 | 3 | Halo_alkane |
| 1-chloropropane | C3H7Cl | 78.541 | 11 | 3 | Halo_alkane |
| Tetrahydroxyborate | B(OH)4(-) | 78.84 | 9 | 0 | |
| Pyridine | C5H5N | 79.1 | 11 | 5 | Aromatic |
| Beryllium chloride | BeCl2 | 79.918 | 3 | 0 | |
| Sulfite ion | SO3(2-) | 80.063 | 4 | 0 | |
| Sulfur trioxide | SO3 | 80.063 | 4 | 0 | |
| Pyrimidine | C4H4N2 | 80.088 | 10 | 4 | Aromatic |
| Cyclohexa-1,4-diene | C6H8 | 80.128 | 14 | 6 | Alkene |
| Cyclohexa-1,3-diene | C6H8 | 80.128 | 14 | 6 | Alkene |
| 2-chloroethanol | C2H5ClO | 80.513 | 9 | 2 | Halo_alkane;Alcohol |
| Hydrogen bromide | HBr | 80.912 | 2 | 0 | |
| Phosphonic (phosphorous) acid (taut ii) | H3PO3 | 81.996 | 7 | 0 | |
| Sulfurous acid | H2SO3 | 82.079 | 6 | 0 | |
| Cyclopent-2-en-1-one | C5H6O | 82.101 | 12 | 5 | Alkene;Ketone |
| Cyclohexene | C6H10 | 82.144 | 16 | 6 | Alkene |
| 5-aminoimidazole | C3H5N3 | 83.092 | 11 | 3 | Aromatic |
| Chlorate ion | ClO3(-) | 83.451 | 4 | 0 | |
| Aluminum fluoride | AlF3 | 83.977 | 4 | 0 | |
| Cyclopentanone | C5H8O | 84.116 | 14 | 5 | Ketone |
| Thiophene | C4H4S | 84.14 | 9 | 4 | Aromatic |
| Z-hex-3-ene | C6H12 | 84.16 | 18 | 6 | Alkene |
| Methylcyclopentane | C6H12 | 84.16 | 18 | 6 | |
| 1-hexene | C6H12 | 84.16 | 18 | 6 | Alkene |
| Z-2-hexene | C6H12 | 84.16 | 18 | 6 | Alkene |
| E-2-hexene | C6H12 | 84.16 | 18 | 6 | Alkene |
| E-hex-3-ene | C6H12 | 84.16 | 18 | 6 | Alkene |
| Cyclohexane | C6H12 | 84.16 | 18 | 6 | |
| Chloric acid | HClO3 | 84.459 | 5 | 0 | |
| Dichloromethane | CH2Cl2 | 84.933 | 5 | 1 | Halo_alkane |
| 1,2-thiazole | C3H3NS | 85.128 | 8 | 3 | Aromatic |
| 1,3-thiazole | C3H3NS | 85.128 | 8 | 3 | Aromatic |
| Piperidine | C5H11N | 85.147 | 17 | 5 | |
| Aminocyclopentane | C5H11N | 85.147 | 17 | 5 | |
| But-2-yne-1,4-diol | C4H6O2 | 86.089 | 12 | 4 | Alkyne;Alcohol |
| Z-pent-2-en-3-ol | C5H10O | 86.132 | 16 | 5 | |
| 3-pentanone | C5H10O | 86.132 | 16 | 5 | Ketone |
| 2r-2-methylbutanal | C5H10O | 86.132 | 16 | 5 | Aldehyde |
| 3-methyl-butanal | C5H10O | 86.132 | 16 | 5 | Aldehyde |
| Pentanal | C5H10O | 86.132 | 16 | 5 | Aldehyde |
| 2-pentanone | C5H10O | 86.132 | 16 | 5 | Ketone |
| 3-hydroxy-2-pentene | C5H10O | 86.132 | 16 | 5 | |
| Cyclopentanol | C5H10O | 86.132 | 16 | 5 | Alcohol |
| Piperazine | C4H10N2 | 86.136 | 16 | 4 | |
| 2,3-dimethylbutane | C6H14 | 86.175 | 20 | 6 | |
| Hexane | C6H14 | 86.175 | 20 | 6 | |
| Isohexane | C6H14 | 86.175 | 20 | 6 | |
| 3-methylpentane | C6H14 | 86.175 | 20 | 6 | |
| Dichlorine oxide | Cl2O | 86.905 | 3 | 0 | |
| Pyruvate | C3H3O3 | 87.054 | 9 | 3 | Ketone;Carboxylic |
| Morpholine | C4H9NO | 87.12 | 15 | 4 | |
| N,n-dimethylacetamide | C4H9NO | 87.12 | 15 | 4 | Amide |
| 1-pentanamine | C5H13N | 87.163 | 19 | 5 | |
| Phosphorus trifluoride | PF3 | 87.969 | 4 | 0 | |
| Tetrafluoromethane | CF4 | 88.004 | 5 | 1 | Halo_alkane |
| Oxamide | C2H4N2O2 | 88.065 | 10 | 2 | Amide |
| 2-methyl-propanoic acid | C4H8O2 | 88.105 | 14 | 4 | Carboxylic |
| Propyl formate | C4H8O2 | 88.105 | 14 | 4 | Ester |
| 1,4-dioxane | C4H8O2 | 88.105 | 14 | 4 | |
| Butanoic acid | C4H8O2 | 88.105 | 14 | 4 | Carboxylic |
| Methyl propanoate | C4H8O2 | 88.105 | 14 | 4 | Ester |
| Ethyl ethanoate | C4H8O2 | 88.105 | 14 | 4 | Ester |
| 2-methylbutan-2-ol | C5H12O | 88.148 | 18 | 5 | Alcohol |
| Pentan-3-ol | C5H12O | 88.148 | 18 | 5 | Alcohol |
| 2s-pentan-2-ol | C5H12O | 88.148 | 18 | 5 | Chiral;Alcohol |
| 1-pentanol | C5H12O | 88.148 | 18 | 5 | Alcohol |
| Sarcosinic_acid | C3H7NO2 | 89.093 | 13 | 3 | Carboxylic |
| Sarcosine | C3H6NO2 | 89.093 | 13 | 3 | Carboxylic |
| L-alanine | C3H7NO2 | 89.093 | 13 | 3 | Carboxylic |
| Ethyl carbamate | C3H7NO2 | 89.093 | 13 | 3 | |
| D-alanine | C3H7NO2 | 89.093 | 13 | 3 | Chiral;Carboxylic |
| Oxalic acid | C2H2O4 | 90.035 | 8 | 2 | Carboxylic |
| L-glyceraldehyde | C3H6O3 | 90.078 | 12 | 3 | Alcohol;Aldehyde |
| D-glyceraldehyde | C3H6O3 | 90.078 | 12 | 3 | Alcohol;Aldehyde;Chiral |
| D-lactic acid | C3H6O3 | 90.078 | 12 | 3 | Alcohol;Carboxylic;Chiral |
| L-lactic acid | C3H6O3 | 90.078 | 12 | 3 | Alcohol;Carboxylic |
| Dihydroxyacetone | C3H6O3 | 90.078 | 12 | 3 | Alcohol;Ketone |
| Butane-1-thiol | C4H10S | 90.187 | 15 | 4 | |
| R butane-2-thiol | C4H10S | 90.187 | 15 | 4 | |
| 2-methylpropane-2-thiol | C4H10S | 90.187 | 15 | 4 | |
| Dinitrogen tetraoxide | N2O4 | 92.011 | 6 | 0 | |
| Propane-1,2,3-triol | C3H8O3 | 92.094 | 14 | 3 | Alcohol |
| Cyclohepta-1,3,5-triene | C7H8 | 92.138 | 15 | 7 | Alkene |
| Toluene | C7H8 | 92.138 | 15 | 7 | Aromatic |
| Chlorine trifluoride | ClF3 | 92.448 | 4 | 0 | |
| R-epichlorohydrin | C3H5ClO | 92.524 | 10 | 3 | Chiral;Halo_alkane |
| 2r-2-chlorobutane | C4H9Cl | 92.567 | 14 | 4 | Halo_alkane |
| 2-chloro-2-methylpropane | C4H9Cl | 92.567 | 14 | 4 | Halo_alkane |
| 1-chlorobutane | C4H9Cl | 92.567 | 14 | 4 | Halo_alkane |
| 2s-2-chlorobutane | C4H9Cl | 92.567 | 14 | 4 | Halo_alkane;Chiral |
| 1h-azepine | C6H7N | 93.127 | 14 | 6 | Alkene |
| Aniline | C6H7N | 93.127 | 14 | 6 | Aromatic |
| Chloroacetate | C2H2ClO2 | 93.489 | 7 | 2 | Halo_alkane;Carboxylic |
| Oxepin | C6H6O | 94.111 | 13 | 6 | Alkene |
| Hydroxybenzene | C6H6O | 94.111 | 13 | 6 | Aromatic |
| Cyclohepta-1,4-diene | C7H10 | 94.154 | 17 | 7 | Alkene |
| Cyclohepta-1,3-diene | C7H10 | 94.154 | 17 | 7 | Alkene |
| Ethane-1,2-dithiol | C2H6S2 | 94.199 | 10 | 2 | |
| Chloroacetic acid | C2H3ClO2 | 94.497 | 8 | 2 | Halo_alkane;Carboxylic |
| Dichloro acetylene | C2Cl2 | 94.927 | 4 | 2 | Alkyne |
| Bromomethane | CH3Br | 94.938 | 5 | 1 | Halo_alkane |
| Phosphate | PO4(3-) | 94.971 | 5 | 0 | |
| Hypobromite ion | BrO(-) | 95.903 | 2 | 0 | |
| Hydrogen phosphate | HPO4(2-) | 95.979 | 6 | 0 | |
| Sulfate ion | SO4(2-) | 96.063 | 5 | 0 | |
| Pyran-2-one | C5H4O2 | 96.084 | 11 | 5 | Aromatic |
| Pyran-4-one | C5H4O2 | 96.084 | 11 | 5 | Aromatic |
| Methanesulfonic acid | CH4O3S | 96.106 | 9 | 1 | |
| Cyclohex-2-en-1-one | C6H8O | 96.127 | 15 | 6 | Alkene;Ketone |
| Z-cycloheptene | C7H12 | 96.17 | 19 | 7 | Alkene |
| Norbornane | C7H12 | 96.17 | 19 | 7 | |
| Hypobromous acid | HBrO | 96.911 | 3 | 0 | |
| Dihydrogen phosphate | H2PO4(-) | 96.987 | 7 | 0 | |
| Hydrogen sulfate | HSO4(-) | 97.071 | 6 | 0 | |
| Phosphoric acid | H3PO4 | 97.995 | 8 | 0 | |
| Furan-2,5-dione | C4H2O3 | 98.057 | 9 | 4 | Alkene |
| Sulfuric acid | H2SO4 | 98.078 | 7 | 0 | |
| Cyclohexanone | C6H10O | 98.143 | 17 | 6 | Ketone |
| Z-2-heptene | C7H14 | 98.186 | 21 | 7 | Alkene |
| Methyl-cyclohexane | C7H14 | 98.186 | 21 | 7 | |
| 1-heptene | C7H14 | 98.186 | 21 | 7 | Alkene |
| E-2-heptene | C7H14 | 98.186 | 21 | 7 | Alkene |
| E-hept-3-ene | C7H14 | 98.186 | 21 | 7 | Alkene |
| Z-hept-3-ene | C7H14 | 98.186 | 21 | 7 | Alkene |
| Cycloheptane | C7H14 | 98.186 | 21 | 7 | |
| 1r,3s-1,3-dimethylcyclopentane | C7H14 | 98.186 | 21 | 7 | Chiral |
| 1r,2s-1,2-dimethylcyclopentane | C7H14 | 98.186 | 21 | 7 | Chiral |
| 1,2-dichloroethane | C2H4Cl2 | 98.959 | 8 | 2 | Halo_alkane |
| Aminocyclohexane | C6H13N | 99.174 | 20 | 6 | |
| Azepane | C6H13N | 99.174 | 20 | 6 | |
| Perchlorate ion | ClO4(-) | 99.451 | 5 | 0 | |
| 2,2,2-trifluoroethanol | C2H3F3O | 100.04 | 9 | 2 | Halo_alkane;Alcohol |
| Z-4-hydroxypent-3-en-2-one | C5H8O2 | 100.116 | 15 | 5 | Ketone |
| 3-hexanone | C6H12O | 100.159 | 19 | 6 | Ketone |
| Hydroxy-cyclohexane | C6H12O | 100.159 | 19 | 6 | Alcohol |
| Z-hex-3-en-1-ol | C6H12O | 100.159 | 19 | 6 | Alcohol;Alkene |
| Hexanal | C6H12O | 100.159 | 19 | 6 | Aldehyde |
| 2-hexanone | C6H12O | 100.159 | 19 | 6 | Ketone |
| 3s-2,3-dimethylpentane | C7H16 | 100.202 | 23 | 7 | |
| (3r)-2,3-dimethylpentane | C7H16 | 100.202 | 23 | 7 | |
| Isoheptane | C7H16 | 100.202 | 23 | 7 | |
| 3-ethylpentane | C7H16 | 100.202 | 23 | 7 | |
| Heptane | C7H16 | 100.202 | 23 | 7 | |
| Perchloric acid | HClO4 | 100.459 | 6 | 0 | |
| Silicon dichloride | SiCl2 | 101.007 | 3 | 0 | |
| 1-aminohexane | C6H15N | 101.19 | 22 | 6 | |
| Triethylamine | C6H15N | 101.19 | 22 | 6 | Amine |
| Malonate | C3H2O4 | 102.046 | 9 | 3 | Carboxylic |
| Butyl formate | C5H10O2 | 102.132 | 17 | 5 | Ester |
| Propyl acetate | C5H10O2 | 102.132 | 17 | 5 | Ester |
| Ethyl propanoate | C5H10O2 | 102.132 | 17 | 5 | Ester |
| Pentanoic acid | C5H10O2 | 102.132 | 17 | 5 | Carboxylic |
| Methyl butanoate | C5H10O2 | 102.132 | 17 | 5 | Ester |
| 3s-hexan-3-ol | C6H14O | 102.175 | 21 | 6 | Alcohol |
| Diisopropyl ether | C6H14O | 102.175 | 21 | 6 | |
| 2s-hexan-2-ol | C6H14O | 102.175 | 21 | 6 | Chiral;Alcohol |
| R-2-ethoxybutane | C6H14O | 102.175 | 21 | 6 | |
| 1-hexanol | C6H14O | 102.175 | 21 | 6 | Alcohol |
| Dipropyl ether | C6H14O | 102.175 | 21 | 6 | |
| 1_5-diaminopentane | C5H14N2 | 102.178 | 21 | 5 | |
| Biuret | C2H5N3O2 | 103.08 | 12 | 2 | |
| 3-amino-isobutyrate | C4H9NO2 | 103.12 | 16 | 4 | Carboxylic |
| Benzonitrile | C7H5N | 103.121 | 13 | 7 | Aromatic |
| Silicon tetrafluoride | SiF4 | 104.079 | 5 | 0 | |
| Cubane | C8H8 | 104.149 | 16 | 8 | |
| Cycloocta-1,3,5,7-tetraene | C8H8 | 104.149 | 16 | 8 | Alkene |
| Choline | C5H14NO | 104.171 | 21 | 5 | Alcohol |
| Pentane-1-thiol | C5H12S | 104.214 | 18 | 5 | |
| D-serine | C3H7NO3 | 105.093 | 14 | 3 | Alcohol;Carboxylic;Chiral |
| L-serine | C3H7NO3 | 105.093 | 14 | 3 | Alcohol;Carboxylic |
| D-glycerate | C3H5O4 | 106.077 | 13 | 3 | Chiral;Alcohol;Carboxylic |
| D-glyceric_acid | C3H6O4 | 106.077 | 13 | 3 | Chiral;Alcohol;Carboxylic |
| 2-2-hydroxyethoxy ethanol | C4H10O3 | 106.12 | 17 | 4 | Alcohol |
| Benzaldehyde | C7H6O | 106.122 | 14 | 7 | Aldehyde;Aromatic |
| Cycloocta-1,3,5-triene | C8H10 | 106.165 | 18 | 8 | Alkene |
| 1,3-dimethyl-benzene | C8H10 | 106.165 | 18 | 8 | Aromatic |
| 1,2-dimethyl-benzene | C8H10 | 106.165 | 18 | 8 | Aromatic |
| 1,4-dimethyl-benzene | C8H10 | 106.165 | 18 | 8 | Aromatic |
| 1-chloropentane | C5H11Cl | 106.594 | 17 | 5 | Halo_alkane |
| Bromoethene | C2H3Br | 106.949 | 6 | 2 | |
| Sulfur tetrafluoride | SF4 | 108.059 | 5 | 0 | |
| O-benzoquinone | C6H4O2 | 108.095 | 12 | 6 | Alkene;Ketone |
| P-benzoquinone | C6H4O2 | 108.095 | 12 | 6 | Alkene;Ketone |
| Anisole | C7H8O | 108.138 | 16 | 7 | Aromatic |
| Phenylmethanol | C7H8O | 108.138 | 16 | 7 | Alcohol;Aromatic |
| 4-aminoaniline | C6H8N2 | 108.141 | 16 | 6 | Aromatic |
| 2-aminoaniline | C6H8N2 | 108.141 | 16 | 6 | Aromatic |
| 3-aminoaniline | C6H8N2 | 108.141 | 16 | 6 | Aromatic |
| Cycloocta-1,3-diene | C8H12 | 108.181 | 20 | 8 | Alkene |
| Bromoethane | C2H5Br | 108.965 | 8 | 2 | Halo_alkane |
| 1,4-benzenediol | C6H6O2 | 110.111 | 14 | 6 | Aromatic |
| 1,3-benzenediol | C6H6O2 | 110.111 | 14 | 6 | Aromatic |
| 1,2-benzenediol | C6H6O2 | 110.111 | 14 | 6 | Aromatic |
| Z-cyclooctene | C8H14 | 110.197 | 22 | 8 | Alkene |
| Cytosine | C4H5N3O | 111.102 | 13 | 4 | Aromatic |
| 1h-pyridine-2-thione | C5H5NS | 111.165 | 12 | 5 | Aromatic |
| Bromite ion | BrO2(-) | 111.903 | 3 | 0 | |
| 3-methylfuran-2,5-dione | C5H4O3 | 112.083 | 12 | 5 | Alkene |
| Uracil | C4H4N2O2 | 112.087 | 12 | 4 | Aromatic |
| Cyclohexanecarbaldehyde | C7H12O | 112.17 | 20 | 7 | Aldehyde |
| Triethylenediamine | C6H12N2 | 112.173 | 20 | 6 | Amine |
| E-2-octene | C8H16 | 112.213 | 24 | 8 | Alkene |
| 1-octene | C8H16 | 112.213 | 24 | 8 | Alkene |
| Z-oct-3-ene | C8H16 | 112.213 | 24 | 8 | Alkene |
| Cyclooctane | C8H16 | 112.213 | 24 | 8 | |
| Z-oct-4-ene | C8H16 | 112.213 | 24 | 8 | Alkene |
| 1s,2s-1-ethyl-2-methylcyclopentane | C8H16 | 112.213 | 24 | 8 | Chiral |
| E-oct-3-ene | C8H16 | 112.213 | 24 | 8 | Alkene |
| E-oct-4-ene | C8H16 | 112.213 | 24 | 8 | Alkene |
| Z-2-octene | C8H16 | 112.213 | 24 | 8 | Alkene |
| Chlorobenzene | C6H5Cl | 112.557 | 12 | 6 | Aromatic |
| Bromous acid | HBrO2 | 112.911 | 4 | 0 | |
| 1,3-dichloropropane | C3H6Cl2 | 112.986 | 11 | 3 | Halo_alkane |
| Trifluoroacetate | F3CCOO(-) | 113.015 | 7 | 2 | Halo_alkane;Carboxylic |
| Phosphorus trioxide | P2O3 | 113.977 | 5 | 0 | |
| Trifluoroacetic acid | C2HF3O2 | 114.023 | 8 | 2 | Halo_alkane;Carboxylic |
| 5,6-dihydrouracil | C4H6N2O2 | 114.103 | 14 | 4 | |
| Heptan-4-one | C7H14O | 114.185 | 22 | 7 | Ketone |
| 3-heptanone | C7H14O | 114.185 | 22 | 7 | Ketone |
| 2-heptanone | C7H14O | 114.185 | 22 | 7 | Ketone |
| Heptanal | C7H14O | 114.185 | 22 | 7 | Aldehyde |
| 1r,2s-1,2-diaminocyclohexane | C6H14N2 | 114.189 | 22 | 6 | Chiral |
| (1s,2s)-1,2-diaminocyclohexane | C6H14N2 | 114.189 | 22 | 6 | Chiral |
| (1r,2r)-1,2-diaminocyclohexane | C6H14N2 | 114.189 | 22 | 6 | |
| 3-ethylhexane | C8H18 | 114.229 | 26 | 8 | |
| 2-methylheptane | C8H18 | 114.229 | 26 | 8 | |
| 3s-3-methylheptane | C8H18 | 114.229 | 26 | 8 | Chiral |
| 2,3,4-trimethylpentane | C8H18 | 114.229 | 26 | 8 | |
| 3r,4s-3,4-dimethylhexane | C8H18 | 114.229 | 26 | 8 | Chiral |
| 4s-2,4-dimethylhexane | C8H18 | 114.229 | 26 | 8 | |
| Octane | C8H18 | 114.229 | 26 | 8 | |
| 3r-3-methylheptane | C8H18 | 114.229 | 26 | 8 | |
| Chloro-chloromethoxy methane | C2H4Cl2O | 114.959 | 9 | 2 | Halo_alkane |
| D-proline | C5H9NO2 | 115.13 | 17 | 5 | Chiral;Carboxylic |
| L-proline | C5H9NO2 | 115.13 | 17 | 5 | Carboxylic |
| 1-aminoheptane | C7H17N | 115.217 | 25 | 7 | |
| Z-butenedioic acid | C4H4O4 | 116.072 | 12 | 4 | Alkene;Carboxylic |
| E-butenedioic acid | C4H4O4 | 116.072 | 12 | 4 | Alkene;Carboxylic |
| Ethyl butanoate | C6H12O2 | 116.158 | 20 | 6 | Ester |
| Hexanoic acid | C6H12O2 | 116.158 | 20 | 6 | Carboxylic |
| Propyl propanoate | C6H12O2 | 116.158 | 20 | 6 | Ester |
| Butyl acetate | C6H12O2 | 116.158 | 20 | 6 | Ester |
| Pentyl formate | C6H12O2 | 116.158 | 20 | 6 | Ester |
| Methyl pentanoate | C6H12O2 | 116.158 | 20 | 6 | Ester |
| 1h-indene | C9H8 | 116.16 | 17 | 9 | Alkene;Aromatic |
| 2s-heptan-2-ol | C7H16O | 116.201 | 24 | 7 | Chiral;Alcohol |
| Heptan-4-ol | C7H16O | 116.201 | 24 | 7 | Alcohol |
| 1-heptanol | C7H16O | 116.201 | 24 | 7 | Alcohol |
| 3s-heptan-3-ol | C7H16O | 116.201 | 24 | 7 | Chiral;Alcohol |
| N,n,n2,n2-tetramethylethane-1,2-diamine | C6H16N2 | 116.205 | 24 | 6 | Amine |
| D-valine | C5H11NO2 | 117.146 | 19 | 5 | Chiral;Carboxylic |
| L-valine | C5H11NO2 | 117.146 | 19 | 5 | Carboxylic |
| 1h-indole | C8H7N | 117.148 | 16 | 8 | Aromatic |
| Boron trichloride | BCl3 | 117.17 | 4 | 0 | |
| Butanedioic acid | C4H6O4 | 118.088 | 14 | 4 | Carboxylic |
| Benzofuran | C8H6O | 118.133 | 15 | 8 | Aromatic |
| Hexane-1-thiol | C6H14S | 118.24 | 21 | 6 | |
| Chloro-cyclohexane | C6H11Cl | 118.605 | 18 | 6 | Halo_alkane |
| D-threonine | C4H9NO3 | 119.119 | 17 | 4 | Alcohol;Carboxylic;Chiral |
| D-allo-threonine | C4H9NO3 | 119.119 | 17 | 4 | Alcohol;Carboxylic;Chiral |
| L-threonine | C4H9NO3 | 119.119 | 17 | 4 | Alcohol;Carboxylic |
| Trichloromethane | CHCl3 | 119.378 | 5 | 1 | Halo_alkane |
| 1,1,1,2,2-pentafluoroethane | C2HF5 | 120.021 | 8 | 2 | Halo_alkane |
| D-erythrose | C4H8O4 | 120.104 | 16 | 4 | Alcohol;Aldehyde;Chiral |
| Beta-l-threofuranose | C4H8O4 | 120.104 | 16 | 4 | Alcohol |
| D-erythrulose | C4H8O4 | 120.104 | 16 | 4 | Alcohol;Ketone;Chiral |
| Beta-l-erythrofuranose | C4H8O4 | 120.104 | 16 | 4 | Chiral;Alcohol |
| L-erythrose | C4H8O4 | 120.104 | 16 | 4 | Alcohol;Aldehyde;Chiral |
| D-threose | C4H8O4 | 120.104 | 16 | 4 | Alcohol;Aldehyde |
| Alpha-d-threofuranose | C4H8O4 | 120.104 | 16 | 4 | Chiral;Alcohol |
| 7h-purine | C5H4N4 | 120.112 | 13 | 5 | Aromatic |
| 1,3,5-trimethylbenzene | C9H12 | 120.192 | 21 | 9 | Aromatic |
| Trichloroamine | Cl3N | 120.366 | 4 | 0 | |
| 1-chlorohexane | C6H13Cl | 120.62 | 20 | 6 | Halo_alkane |
| Dichlorodifluoromethane | CCl2F2 | 120.914 | 5 | 1 | Halo_alkane |
| Benzamide | C7H7NO | 121.137 | 16 | 7 | Amide;Aromatic |
| L-cysteine | C3H7NO2S | 121.158 | 14 | 3 | Carboxylic |
| D-cysteine | C3H7NO2S | 121.158 | 14 | 3 | Chiral;Carboxylic |
| N,n-dimethylaniline | C8H11N | 121.18 | 20 | 8 | Amine;Aromatic |
| 2s,3r-butane-1,2,3,4-tetrol | C4H10O4 | 122.12 | 18 | 4 | Chiral;Alcohol |
| Benzoic acid | C7H6O2 | 122.121 | 15 | 7 | Aromatic;Carboxylic |
| 2-hydroxybenzaldehyde | C7H6O2 | 122.121 | 15 | 7 | Aldehyde;Aromatic |
| Nicotinamide | C6H6N2O | 122.125 | 15 | 6 | Amide;Aromatic |
| Isonicotinamide | C6H6N2O | 122.125 | 15 | 6 | Amide;Aromatic |
| Picolinamide | C6H6N2O | 122.125 | 15 | 6 | Amide;Aromatic |
| 3,4-dimethylphenol | C8H10O | 122.164 | 19 | 8 | Aromatic |
| 2,7-dimethyloxepin | C8H10O | 122.164 | 19 | 8 | Alkene |
| 2,4-dimethylphenol | C8H10O | 122.164 | 19 | 8 | Aromatic |
| 3,5-dimethylphenol | C8H10O | 122.164 | 19 | 8 | Aromatic |
| 2-phenylethanol | C8H10O | 122.164 | 19 | 8 | Aromatic;Alcohol |
| 2,5-dimethylphenol | C8H10O | 122.164 | 19 | 8 | Aromatic |
| 2,6-dimethylphenol | C8H10O | 122.164 | 19 | 8 | Aromatic |
| Ethoxybenzene | C8H10O | 122.164 | 19 | 8 | Aromatic |
| 2,3-dimethylphenol | C8H10O | 122.164 | 19 | 8 | Aromatic |
| 2,6-diaminotoluene | C7H10N2 | 122.168 | 19 | 7 | Aromatic |
| 2,4-diaminotoluene | C7H10N2 | 122.168 | 19 | 7 | Aromatic |
| 1,4-dichlorobut-2-yne | C4H4Cl2 | 122.981 | 10 | 4 | Alkyne;Halo_alkane |
| 2-bromopropane | C3H7Br | 122.992 | 11 | 3 | Halo_alkane |
| 1-bromopropane | C3H7Br | 122.992 | 11 | 3 | Halo_alkane |
| Picolinic acid | C6H5NO2 | 123.109 | 14 | 6 | Carboxylic;Aromatic |
| Nitrobenzene | C6H5NO2 | 123.109 | 14 | 6 | Aromatic |
| Nicotinic acid | C6H5NO2 | 123.109 | 14 | 6 | Carboxylic;Aromatic |
| Isonicotinic acid | C6H5NO2 | 123.109 | 14 | 6 | Carboxylic;Aromatic |
| 2-methyl-4-amino-5-methandiyl-pyrimidine | C6H9N3 | 123.156 | 18 | 6 | Aromatic |
| White phosphorus | P4 | 123.895 | 4 | 0 | |
| 5-methylcytosine | C5H7N3O | 125.129 | 16 | 5 | Aromatic |
| Arsenous acid | H3AsO3 | 125.944 | 7 | 0 | |
| Phosphorus pentafluoride | PF5 | 125.966 | 6 | 0 | |
| Thymine | C5H6N2O2 | 126.113 | 15 | 5 | Aromatic |
| Cyclononane | C9H18 | 126.239 | 27 | 9 | |
| 2-hydroxy-4,6-diamino-1,3,5-triazine | C3H5N5O | 127.105 | 14 | 3 | Aromatic |
| 4-chloroaniline | C6H6ClN | 127.572 | 14 | 6 | Aromatic |
| Bromate ion | BrO3(-) | 127.902 | 4 | 0 | |
| Hydrogen iodide | HI | 127.912 | 2 | 0 | |
| Barbiturate | C4H4N2O3 | 128.086 | 13 | 4 | |
| Dihydro-thymine | C5H8N2O2 | 128.129 | 17 | 5 | |
| Naphthalene | C10H8 | 128.171 | 18 | 10 | Aromatic |
| Octanal | C8H16O | 128.212 | 25 | 8 | Aldehyde |
| Octan-4-one | C8H16O | 128.212 | 25 | 8 | Ketone |
| 2-octanone | C8H16O | 128.212 | 25 | 8 | Ketone |
| 3-octanone | C8H16O | 128.212 | 25 | 8 | Ketone |
| Nonane | C9H20 | 128.255 | 29 | 9 | |
| 4-hydroxy-chlorobenzene | C6H5ClO | 128.556 | 13 | 6 | Aromatic |
| 2-hydroxy-chlorobenzene | C6H5ClO | 128.556 | 13 | 6 | Aromatic |
| 3-hydroxy-chlorobenzene | C6H5ClO | 128.556 | 13 | 6 | Aromatic |
| Bromic acid | HBrO3 | 128.91 | 5 | 0 | |
| Dichloroacetic acid | C2H2Cl2O2 | 128.942 | 8 | 2 | Halo_alkane;Carboxylic |
| Cyanuric acid | C3H3N3O3 | 129.074 | 12 | 3 | Aromatic |
| Quinoline | C9H7N | 129.159 | 17 | 9 | Aromatic |
| Isoquinoline | C9H7N | 129.159 | 17 | 9 | Aromatic |
| 1-octanamine | C8H19N | 129.243 | 28 | 8 | |
| Z-2-methylbut-2-enedioic acid | C5H6O4 | 130.099 | 15 | 5 | Alkene;Carboxylic |
| Itaconic_acid | C5H6O4 | 130.099 | 15 | 5 | Alkene;Carboxylic |
| E-2-methylbut-2-enedioic acid | C5H6O4 | 130.099 | 15 | 5 | Alkene;Carboxylic |
| Itaconate | C5H4O4 | 130.099 | 15 | 5 | Alkene;Carboxylic |
| Quinazoline | C8H6N2 | 130.147 | 16 | 8 | Aromatic |
| Cinnoline | C8H6N2 | 130.147 | 16 | 8 | Aromatic |
| 1,8-naphthyridine | C8H6N2 | 130.147 | 16 | 8 | Aromatic |
| Propyl butanoate | C7H14O2 | 130.185 | 23 | 7 | Ester |
| Butyl propanoate | C7H14O2 | 130.185 | 23 | 7 | Ester |
| Heptanoic acid | C7H14O2 | 130.185 | 23 | 7 | Carboxylic |
| Ethyl pentanoate | C7H14O2 | 130.185 | 23 | 7 | Ester |
| Pentyl acetate | C7H14O2 | 130.185 | 23 | 7 | Ester |
| 4r-octan-4-ol | C8H18O | 130.228 | 27 | 8 | Alcohol |
| Dibutylether | C8H18O | 130.228 | 27 | 8 | |
| 1-octanol | C8H18O | 130.228 | 27 | 8 | Alcohol |
| 2s-octan-2-ol | C8H18O | 130.228 | 27 | 8 | Chiral;Alcohol |
| Di-tert-butylether | C8H18O | 130.228 | 27 | 8 | |
| 3s-octan-3-ol | C8H18O | 130.228 | 27 | 8 | Chiral;Alcohol |
| D-4-hydroxyproline | C5H9NO3 | 131.13 | 18 | 5 | Alcohol;Carboxylic |
| L-3-hydroxyproline | C5H9NO3 | 131.13 | 18 | 5 | Chiral;Alcohol;Carboxylic |
| L-4-hydroxyproline | C5H9NO3 | 131.13 | 18 | 5 | Alcohol;Carboxylic |
| L-leucine | C6H13NO2 | 131.173 | 22 | 6 | Carboxylic |
| D-leucine | C6H13NO2 | 131.173 | 22 | 6 | Carboxylic;Chiral |
| L-allo-isoleucine | C6H13NO2 | 131.173 | 22 | 6 | Carboxylic |
| L-isoleucine | C6H13NO2 | 131.173 | 22 | 6 | Carboxylic;Chiral |
| D-isoleucine | C6H13NO2 | 131.173 | 22 | 6 | Carboxylic;Chiral |
| L-malate | C4H4O5 | 132.072 | 13 | 4 | Alcohol;Carboxylic |
| D-malate | C4H4O5 | 132.072 | 13 | 4 | Chiral;Alcohol;Carboxylic |
| L-asparagine | C4H8N2O3 | 132.118 | 17 | 4 | Amide;Carboxylic |
| 2h-chromene | C9H8O | 132.159 | 18 | 9 | Alkene;Aromatic |
| 4h-chromene | C9H8O | 132.159 | 18 | 9 | Aromatic |
| Tetralin | C10H12 | 132.202 | 22 | 10 | Aromatic |
| Heptane-1-thiol | C7H16S | 132.267 | 24 | 7 | |
| 3-ketothreonate | C4H5O5 | 133.079 | 14 | 4 | Alcohol;Ketone;Carboxylic |
| D-aspartic acid | C4H7NO4 | 133.103 | 16 | 4 | Chiral;Carboxylic |
| L-aspartic acid | C4H7NO4 | 133.103 | 16 | 4 | Carboxylic |
| Aluminum chloride | AlCl3 | 133.341 | 4 | 0 | |
| 1,1,1-trichloroethane | C2H3Cl3 | 133.404 | 8 | 2 | Halo_alkane |
| Lithium iodide | LiI | 133.845 | 2 | 0 | |
| D-malic acid | C4H6O5 | 134.087 | 15 | 4 | Alcohol;Carboxylic;Chiral |
| L-malic acid | C4H6O5 | 134.087 | 15 | 4 | Alcohol;Carboxylic |
| Benzothiophene | C8H6S | 134.198 | 15 | 8 | Aromatic |
| 1-chloroheptane | C7H15Cl | 134.647 | 23 | 7 | Halo_alkane |
| L-threonate | C4H7O5 | 135.095 | 16 | 4 | Chiral;Alcohol;Carboxylic |
| Adenine | C5H5N5 | 135.127 | 15 | 5 | Aromatic |
| D-amphetamine | C9H13N | 135.206 | 23 | 9 | Chiral;Aromatic |
| 2,4,6-trimethylaniline | C9H13N | 135.206 | 23 | 9 | Aromatic |
| Hypoxanthine | C5H4N4O | 136.111 | 14 | 5 | Aromatic |
| 4-methylbenzoic acid | C8H8O2 | 136.148 | 18 | 8 | Carboxylic;Aromatic |
| 2-phenylacetic acid | C8H8O2 | 136.148 | 18 | 8 | Carboxylic;Aromatic |
| 4-methoxybenzaldehyde | C8H8O2 | 136.148 | 18 | 8 | Aromatic;Aldehyde |
| 1r-camphene | C10H16 | 136.234 | 26 | 10 | Alkene;Chiral |
| (2r)-2-bromopropanal | C3H5BrO | 136.975 | 10 | 3 | Chiral;Halo_alkane;Aldehyde |
| (2s)-2-bromopropanal | C3H5BrO | 136.975 | 10 | 3 | Halo_alkane;Aldehyde |
| 2-bromo-2-methylpropane | C4H9Br | 137.018 | 14 | 4 | Halo_alkane |
| 2s-2-bromobutane | C4H9Br | 137.018 | 14 | 4 | Halo_alkane;Chiral |
| Phosphorus trichloride | PCl3 | 137.333 | 4 | 0 | |
| 1,1,1,2,2,2-hexafluoroethane | C2F6 | 138.012 | 8 | 2 | Halo_alkane |
| Cis-decahydronaphthalene | C10H18 | 138.25 | 28 | 10 | |
| E-2-chloroethenyl benzene | C8H7Cl | 138.594 | 16 | 8 | Aromatic |
| 1-chloro-2-ethenylbenzene | C8H7Cl | 138.594 | 16 | 8 | Alkene;Aromatic |
| Arsenate | AsO4(3-) | 138.919 | 5 | 0 | |
| 2-methyl-4-amino-5-hydroxymethyl-pyrimidine | C6H9N3O | 139.155 | 19 | 6 | Alcohol;Aromatic |
| Hydrogen arsenate | HAsO4(2-) | 139.927 | 6 | 0 | |
| Muconate | C6H4O4 | 140.094 | 14 | 6 | Alkene;Carboxylic |
| Cyclodecane | C10H20 | 140.266 | 30 | 10 | |
| Benzoyl chloride | C7H5ClO | 140.567 | 14 | 7 | Aromatic |
| Dihydrogen arsenate | H2AsO4(-) | 140.935 | 7 | 0 | |
| 5-hydroxymethylcytosine | C5H7N3O2 | 141.128 | 17 | 5 | Aromatic;Alcohol |
| Arsenic acid | H3AsO4 | 141.943 | 8 | 0 | |
| Decane | C10H22 | 142.282 | 32 | 10 | |
| 3r-3-ethyl-2,5-dimethylhexane | C10H22 | 142.282 | 32 | 10 | |
| 1-chloro-3-methoxybenzene | C7H7ClO | 142.583 | 16 | 7 | Aromatic |
| 4-chloro-3-methylphenol | C7H7ClO | 142.583 | 16 | 7 | Aromatic |
| 4-chloro-2-methylphenol | C7H7ClO | 142.583 | 16 | 7 | Aromatic |
| 2-chloro-5-methylphenol | C7H7ClO | 142.583 | 16 | 7 | Aromatic |
| 1-chloro-4-methoxybenzene | C7H7ClO | 142.583 | 16 | 7 | Aromatic |
| 1-chloro-2-methoxybenzene | C7H7ClO | 142.583 | 16 | 7 | Aromatic |
| Hypoiodite ion | IO(-) | 142.904 | 2 | 0 | |
| 4-methyl-5-2-hydroxyethyl-thiazole | C6H9NOS | 143.207 | 18 | 6 | Alcohol;Aromatic |
| 1-nonanamine | C9H21N | 143.27 | 31 | 9 | |
| Perbromate ion | BrO4(-) | 143.902 | 5 | 0 | |
| Hypoiodous acid | HIO | 143.912 | 3 | 0 | |
| Phosphorus pentoxide | P2O5 | 143.96 | 7 | 0 | |
| 1h-1,4-benzodiazepine | C9H8N2 | 144.173 | 19 | 9 | Aromatic |
| 1h-1,2-benzodiazepine | C9H8N2 | 144.173 | 19 | 9 | Alkene;Aromatic |
| Octanoic acid | C8H16O2 | 144.211 | 26 | 8 | Carboxylic |
| Butyl butanoate | C8H16O2 | 144.211 | 26 | 8 | Ester |
| Pentyl propanoate | C8H16O2 | 144.211 | 26 | 8 | Ester |
| Propyl pentanoate | C8H16O2 | 144.211 | 26 | 8 | Ester |
| 1-nonanol | C9H20O | 144.255 | 30 | 9 | Alcohol |
| 2,2,2-trichloroacetonitrile | C2Cl3N | 144.387 | 6 | 2 | Halo_alkane |
| Perbromic acid | HBrO4 | 144.91 | 6 | 0 | |
| Alpha-ketoglutaramate | C5H6NO4 | 145.113 | 17 | 5 | Ketone;Carboxylic;Amide |
| Alpha-ketoglutaramate_acid | C5H7NO4 | 145.113 | 17 | 5 | Ketone;Carboxylic;Amide |
| 2-chloro-4,6-diamino-1,3,5-triazine | C3H4ClN5 | 145.55 | 13 | 3 | Aromatic |
| Sulfur hexafluoride | SF6 | 146.055 | 7 | 0 | |
| Coumarin | C9H6O2 | 146.143 | 17 | 9 | Aromatic |
| Chromone | C9H6O2 | 146.143 | 17 | 9 | Aromatic |
| L-glutamine | C5H10N2O3 | 146.145 | 20 | 5 | Amide;Carboxylic |
| D-glutamine | C5H10N2O3 | 146.145 | 20 | 5 | Carboxylic;Amide;Chiral |
| L-lysine | C6H14N2O2 | 146.188 | 24 | 6 | Carboxylic |
| D-lysine | C6H14N2O2 | 146.188 | 24 | 6 | Chiral;Carboxylic |
| Octane-1-thiol | C8H18S | 146.294 | 27 | 8 | |
| 2-chloro-4-hydroxy-6-amino-1-3-5-triazine | C3H3ClN4O | 146.535 | 12 | 3 | Aromatic |
| L-glutamic acid | C5H9NO4 | 147.129 | 19 | 5 | Carboxylic |
| D-glutamic acid | C5H9NO4 | 147.129 | 19 | 5 | Chiral;Carboxylic |
| Phthalimide | C8H5NO2 | 147.131 | 16 | 8 | Aromatic |
| (r)-bromochlorofluoromethane | CHBrClF | 147.374 | 5 | 1 | Halo_alkane |
| (s)-bromochlorofluoromethane | CHBrClF | 147.374 | 5 | 1 | Halo_alkane |
| 2-chloro-4,6-dihydroxy-1,3,5-triazine | C3H2ClN3O2 | 147.52 | 11 | 3 | Aromatic |
| 1-phenylbutan-1-one | C10H12O | 148.202 | 23 | 10 | Ketone;Aromatic |
| 1-chlorooctane | C8H17Cl | 148.674 | 26 | 8 | Halo_alkane |
| Bromotrifluoromethane | CBrF3 | 148.91 | 5 | 1 | Halo_alkane |
| 4-dimethylaminobenzaldehyde | C9H11NO | 149.19 | 22 | 9 | Amine;Aldehyde;Aromatic |
| L-methionine | C5H11NO2S | 149.211 | 20 | 5 | Carboxylic |
| D-methionine | C5H11NO2S | 149.211 | 20 | 5 | Carboxylic;Chiral |
| L-tartaric acid | C4H6O6 | 150.087 | 16 | 4 | Alcohol;Carboxylic;Chiral |
| Meso-tartarate | C4H6O6 | 150.087 | 16 | 4 | Alcohol;Carboxylic;Chiral |
| D-tartaric acid | C4H6O6 | 150.087 | 16 | 4 | Alcohol;Carboxylic |
| Alpha-d-erythro-pentulofuranose | C5H10O5 | 150.13 | 20 | 5 | Chiral;Alcohol |
| Beta-d-xylopyranose | C5H10O5 | 150.13 | 20 | 5 | Chiral;Alcohol |
| Beta-l-xylopyranose | C5H10O5 | 150.13 | 20 | 5 | Chiral;Alcohol |
| L-ribulose | C5H10O5 | 150.13 | 20 | 5 | Alcohol;Ketone;Chiral |
| Alpha-d-xylopyranose | C5H10O5 | 150.13 | 20 | 5 | Chiral;Alcohol |
| D-ribulose | C5H10O5 | 150.13 | 20 | 5 | Alcohol;Ketone;Chiral |
| Alpha-d-xylofuranose | C5H10O5 | 150.13 | 20 | 5 | Chiral;Alcohol |
| D-arabinose | C5H10O5 | 150.13 | 20 | 5 | Alcohol;Aldehyde;Chiral |
| Beta-d-arabinopyranose | C5H10O5 | 150.13 | 20 | 5 | Alcohol |
| D-xylose | C5H10O5 | 150.13 | 20 | 5 | Alcohol;Aldehyde;Chiral |
| Alpha-l-xylopyranose | C5H10O5 | 150.13 | 20 | 5 | Chiral;Alcohol |
| D-ribose | C5H10O5 | 150.13 | 20 | 5 | Alcohol;Aldehyde;Chiral |
| Beta-d-ribofuranose | C5H10O5 | 150.13 | 20 | 5 | Chiral;Alcohol |
| Beta-d-lyxopyranose | C5H10O5 | 150.13 | 20 | 5 | Chiral;Alcohol |
| Beta-d-ribopyranose | C5H10O5 | 150.13 | 20 | 5 | Chiral;Alcohol |
| D-lyxose | C5H10O5 | 150.13 | 20 | 5 | Alcohol;Aldehyde |
| Alpha-d-arabinofuranose | C5H10O5 | 150.13 | 20 | 5 | Chiral;Alcohol |
| Alpha-d-arabinopyranose | C5H10O5 | 150.13 | 20 | 5 | Chiral;Alcohol |
| Beta-d-arabinofuranose | C5H10O5 | 150.13 | 20 | 5 | Chiral;Alcohol |
| D-xylulose | C5H10O5 | 150.13 | 20 | 5 | Alcohol;Ketone |
| Alpha-d-lyxopyranose | C5H10O5 | 150.13 | 20 | 5 | Chiral;Alcohol |
| Beta-l-lyxopyranose | C5H10O5 | 150.13 | 20 | 5 | Chiral;Alcohol |
| Alpha-l-lyxopyranose | C5H10O5 | 150.13 | 20 | 5 | Chiral;Alcohol |
| Alpha-l-ribopyranose | C5H10O5 | 150.13 | 20 | 5 | Chiral;Alcohol |
| Alpha-d-ribopyranose | C5H10O5 | 150.13 | 20 | 5 | Chiral;Alcohol |
| Alpha-d-ribofuranose | C5H10O5 | 150.13 | 20 | 5 | Chiral;Alcohol |
| L-arabinose | C5H10O5 | 150.13 | 20 | 5 | Alcohol;Aldehyde;Chiral |
| Guanine | C5H5N5O | 151.126 | 16 | 5 | Aromatic |
| N-4-hydroxyphenyl acetamide | C8H9NO2 | 151.163 | 20 | 8 | Amide;Aromatic |
| Xanthine | C5H4N4O2 | 152.111 | 15 | 5 | Aromatic |
| 8-azaguanine | C4H4N6O | 152.114 | 15 | 4 | Aromatic |
| Xylitol | C5H12O5 | 152.146 | 22 | 5 | Chiral;Alcohol |
| L-arabitol | C5H12O5 | 152.146 | 22 | 5 | Chiral;Alcohol |
| Acenaphthylene | C12H8 | 152.192 | 20 | 12 | Alkene;Aromatic |
| 1r-camphor | C10H16O | 152.233 | 27 | 10 | Ketone;Chiral |
| (s)-(-)-2-bromopropionic_acid | C3H5BrO2 | 152.975 | 11 | 3 | Halo_alkane;Carboxylic |
| (r)-(+)-2-bromopropionic_acid | C3H5BrO2 | 152.975 | 11 | 3 | Chiral;Halo_alkane;Carboxylic |
| Trans-1,2-dichlorocyclohexane | C6H10Cl2 | 153.05 | 18 | 6 | Halo_alkane |
| Cis-1,2-dichlorocyclohexane | C6H10Cl2 | 153.05 | 18 | 6 | Chiral;Halo_alkane |
| (1s,2s)-1,2-dichlorocyclohexane | C6H10Cl2 | 153.05 | 18 | 6 | Chiral;Halo_alkane |
| Tetrachloromethane | CCl4 | 153.823 | 5 | 1 | Halo_alkane |
| Acenaphthene | C12H10 | 154.208 | 22 | 12 | Aromatic |
| 1-chloro-1,1,2,2,2-pentafluoroethane | C2ClF5 | 154.466 | 8 | 2 | Halo_alkane |
| L-histidine | C6H9N3O2 | 155.155 | 20 | 6 | Carboxylic;Aromatic |
| D-histidine | C6H9N3O2 | 155.155 | 20 | 6 | Chiral;Carboxylic;Aromatic |
| Orotate | C5H4N2O4 | 156.096 | 15 | 5 | Aromatic;Carboxylic |
| 4-pyridin-4-ylpyridine | C10H8N2 | 156.184 | 20 | 10 | Aromatic |
| 2-pyridin-2-ylpyridine | C10H8N2 | 156.184 | 20 | 10 | Aromatic |
| 3-pyridin-3-ylpyridine | C10H8N2 | 156.184 | 20 | 10 | Aromatic |
| Undecane | C11H24 | 156.308 | 35 | 11 | |
| Bromobenzene | C6H5Br | 157.008 | 12 | 6 | Aromatic |
| 1-decanamine | C10H23N | 157.296 | 34 | 10 | |
| 3-keto-adipate | C6H6O5 | 158.109 | 17 | 6 | Ketone;Carboxylic |
| Benzenesulfonic acid | C6H6O3S | 158.175 | 16 | 6 | Aromatic |
| Pentyl butanoate | C9H18O2 | 158.238 | 29 | 9 | Ester |
| Butyl_pentanoate | C9H18O2 | 158.238 | 29 | 9 | Ester |
| 1-decanol | C10H22O | 158.281 | 33 | 10 | Alcohol |
| Iodite ion | IO2(-) | 158.903 | 3 | 0 | |
| Bromine | Br2 | 159.808 | 2 | 0 | |
| Iodous acid | HIO2 | 159.911 | 4 | 0 | |
| 2-benzofuranyl methyl ketone | C10H8O2 | 160.169 | 20 | 10 | Ketone;Aromatic |
| 1-chlorononane | C9H19Cl | 162.7 | 29 | 9 | Halo_alkane |
| Bromocyclohexane | C6H11Br | 163.056 | 18 | 6 | Halo_alkane |
| Trichloroacetic acid | C2HCl3O2 | 163.387 | 8 | 2 | Halo_alkane;Carboxylic |
| 6-deoxy-d-glucose | C6H12O5 | 164.156 | 23 | 6 | Alcohol;Aldehyde;Chiral |
| D-fucose | C6H12O5 | 164.156 | 23 | 6 | Alcohol;Aldehyde;Chiral |
| Beta-d-fucopyranose | C6H12O5 | 164.156 | 23 | 6 | Chiral;Alcohol |
| 6-deoxy-beta-d-idopyranose | C6H12O5 | 164.156 | 23 | 6 | Chiral;Alcohol |
| 6-deoxy-beta-d-glucopyranose | C6H12O5 | 164.156 | 23 | 6 | Chiral;Alcohol |
| L-fucose | C6H12O5 | 164.156 | 23 | 6 | Alcohol;Aldehyde;Chiral |
| Alpha-l-rhamnopyranose | C6H12O5 | 164.156 | 23 | 5 | Chiral;Alcohol |
| Alpha-d-rhamnopyranose | C6H12O5 | 164.156 | 23 | 6 | Chiral;Alcohol |
| 6-deoxy-alpha-d-glucopyranose | C6H12O5 | 164.156 | 23 | 6 | Chiral;Alcohol |
| 6-deoxy-beta-d-altropyranose | C6H12O5 | 164.156 | 23 | 6 | Chiral;Alcohol |
| Beta-d-rhamnopyranose | C6H12O5 | 164.156 | 23 | 6 | Alcohol |
| Alpha-l-fucopyranose | C6H12O5 | 164.156 | 23 | 6 | Chiral;Alcohol |
| 6-deoxy-l-talose | C6H12O5 | 164.156 | 23 | 6 | Alcohol;Aldehyde;Chiral |
| 6-deoxy-alpha-d-talopyranose | C6H12O5 | 164.156 | 23 | 6 | Chiral;Alcohol |
| L-rhamnose | C6H12O5 | 164.156 | 23 | 6 | Alcohol;Aldehyde;Chiral |
| Alpha-d-fucopyranose | C6H12O5 | 164.156 | 23 | 6 | Chiral;Alcohol |
| 6-deoxy-d-altrose | C6H12O5 | 164.156 | 23 | 6 | Alcohol;Aldehyde;Chiral |
| L-lyxonate | C5H9O6 | 165.121 | 20 | 5 | Alcohol;Carboxylic |
| L-xylonate | C5H9O6 | 165.121 | 20 | 5 | Chiral;Alcohol;Carboxylic |
| D-phenylalanine | C9H11NO2 | 165.189 | 23 | 9 | Aromatic;Chiral;Carboxylic |
| L-phenylalanine | C9H11NO2 | 165.189 | 23 | 9 | Carboxylic;Aromatic |
| Hexafluoroacetone | C3F6O | 166.022 | 10 | 3 | Halo_alkane;Ketone |
| 9h-fluorene | C13H10 | 166.219 | 23 | 13 | Aromatic |
| 9h-carbazole | C12H9N | 167.207 | 22 | 12 | Aromatic |
| 1,1,2,2-tetrachloroethane | C2H2Cl4 | 167.849 | 8 | 2 | Halo_alkane |
| 1,1,1,3,3,3-hexafluoropropan-2-ol | C3H2F6O | 168.038 | 12 | 3 | Halo_alkane;Alcohol |
| Phosphoenolpyruvic_acid | C3H5O6P | 168.042 | 15 | 3 | Carboxylic |
| Phosphoenolpyruvate | C3H2O6P | 168.042 | 15 | 3 | Carboxylic |
| Uric acid | C5H4N4O3 | 168.11 | 16 | 5 | Aromatic |
| Glyphosate | C3H8NO5P | 169.073 | 18 | 3 | Carboxylic |
| Silicon tetrachloride | SiCl4 | 169.898 | 5 | 0 | |
| D-glyceraldehyde-3-phosphate | C3H7O6P | 170.058 | 17 | 3 | Alcohol;Aldehyde;Chiral |
| Dihydroxyacetone phosphate | C3H7O6P | 170.058 | 17 | 3 | Alcohol;Ketone |
| Isopropylammelide | C6H10N4O2 | 170.169 | 22 | 6 | Aromatic |
| Dodecane | C12H26 | 170.335 | 38 | 12 | |
| P-toluenesulfonic acid | C7H8O3S | 172.202 | 19 | 7 | Aromatic |
| Decanoic acid | C10H20O2 | 172.265 | 32 | 10 | Carboxylic |
| Pentyl pentanoate | C10H20O2 | 172.265 | 32 | 10 | Ester |
| 2-chloro-4-nitroaniline | C6H5ClN2O2 | 172.569 | 16 | 6 | Aromatic |
| 3-bromophenol | C6H5BrO | 173.007 | 13 | 6 | Aromatic |
| 4-bromophenol | C6H5BrO | 173.007 | 13 | 6 | Aromatic |
| 2-bromophenol | C6H5BrO | 173.007 | 13 | 6 | Aromatic |
| Cis-aconitic acid | C6H6O6 | 174.108 | 18 | 6 | Alkene;Carboxylic |
| L-dehydroascorbate | C6H6O6 | 174.108 | 18 | 6 | Chiral;Alcohol;Ketone |
| Cis-aconitate | C6H3O6 | 174.108 | 18 | 6 | Alkene;Carboxylic |
| 3-dehydroshikimate | C7H10O5 | 174.151 | 22 | 7 | Chiral;Alcohol;Carboxylic |
| Shikimate | C7H10O5 | 174.151 | 22 | 7 | Alkene;Alcohol;Carboxylic |
| D-arginine | C6H14N4O2 | 174.201 | 26 | 6 | Carboxylic;Chiral |
| L-arginine | C6H14N4O2 | 174.201 | 26 | 6 | Carboxylic |
| Bromine pentafluoride | BrF5 | 174.896 | 6 | 0 | |
| Iodate ion | IO3(-) | 174.903 | 4 | 0 | |
| Bromo_hypobromite | Br2O | 175.807 | 3 | 0 | |
| Iodic acid | HIO3 | 175.911 | 5 | 0 | |
| D-glucurono-3,6-lactone | C6H8O6 | 176.124 | 20 | 6 | Alcohol;Aldehyde |
| L-ascorbic acid | C6H8O6 | 176.124 | 20 | 6 | Alcohol;Ketone;Chiral |
| 1-chlorodecane | C10H21Cl | 176.727 | 32 | 10 | Halo_alkane |
| 2-keto-3-deoxy-d-gluconate | C6H9O6 | 177.132 | 21 | 6 | Ketone;Carboxylic;Chiral;Alcohol |
| 1-bromopyrrolidine-2,5-dione | C4H4BrNO2 | 177.984 | 12 | 4 | |
| Myo-inosose-2 | C6H10O6 | 178.14 | 22 | 6 | Ketone;Alcohol |
| Anthracene | C14H10 | 178.229 | 24 | 14 | Aromatic |
| Phenanthrene | C14H10 | 178.229 | 24 | 14 | Aromatic |
| 2-amino-2-deoxy-d-glucose | C6H13NO5 | 179.171 | 25 | 6 | Chiral;Alcohol;Aldehyde |
| Acridine | C13H9N | 179.217 | 23 | 13 | Aromatic |
| Beta-d-talopyranose | C6H12O6 | 180.156 | 24 | 6 | Chiral;Alcohol |
| D-idose | C6H12O6 | 180.156 | 24 | 6 | Alcohol;Aldehyde;Chiral |
| D-mannose | C6H12O6 | 180.156 | 24 | 6 | Alcohol;Aldehyde |
| L-gulose | C6H12O6 | 180.156 | 24 | 6 | Alcohol;Aldehyde;Chiral |
| Alpha-d-glucopyranose | C6H12O6 | 180.156 | 24 | 6 | Chiral;Alcohol |
| Beta-d-fructopyranose | C6H12O6 | 180.156 | 24 | 6 | Chiral;Alcohol |
| D-fructose | C6H12O6 | 180.156 | 24 | 6 | Alcohol;Ketone;Chiral |
| Beta-d-galactopyranose | C6H12O6 | 180.156 | 24 | 6 | Chiral;Alcohol |
| D-psicose | C6H12O6 | 180.156 | 24 | 6 | Alcohol;Ketone;Chiral |
| Beta-d-fructofuranose | C6H12O6 | 180.156 | 24 | 6 | Chiral;Alcohol |
| D-allose | C6H12O6 | 180.156 | 24 | 6 | Alcohol;Aldehyde;Chiral |
| D-sorbose | C6H12O6 | 180.156 | 24 | 6 | Alcohol;Ketone;Chiral |
| Myo-inositol | C6H12O6 | 180.156 | 24 | 6 | Alcohol |
| Alpha-l-galactopyranose | C6H12O6 | 180.156 | 24 | 6 | Chiral;Alcohol |
| D-glucose | C6H12O6 | 180.156 | 24 | 6 | Alcohol;Aldehyde;Chiral |
| D-galactose | C6H12O6 | 180.156 | 24 | 6 | Chiral;Alcohol |
| Alpha-d-mannopyranose | C6H12O6 | 180.156 | 24 | 6 | Chiral;Alcohol |
| Alpha-l-sorbopyranose | C6H12O6 | 180.156 | 24 | 6 | Chiral;Alcohol |
| Alpha-d-psicopyranose | C6H12O6 | 180.156 | 24 | 6 | Chiral;Alcohol |
| Alpha-d-idopyranose | C6H12O6 | 180.156 | 24 | 6 | Chiral;Alcohol |
| L-sorbose | C6H12O6 | 180.156 | 24 | 6 | Alcohol;Ketone;Chiral |
| D-altrose | C6H12O6 | 180.156 | 24 | 6 | Alcohol;Aldehyde;Chiral |
| Alpha-d-tagatopyranose | C6H12O6 | 180.156 | 24 | 6 | Chiral;Alcohol |
| D-tagatose | C6H12O6 | 180.156 | 24 | 6 | Alcohol;Ketone |
| Alpha-d-gulopyranose | C6H12O6 | 180.156 | 24 | 6 | Chiral;Alcohol |
| D-gulose | C6H12O6 | 180.156 | 24 | 6 | Alcohol;Aldehyde;Chiral |
| D-talose | C6H12O6 | 180.156 | 24 | 6 | Alcohol;Aldehyde;Chiral |
| Alpha-d-allopyranose | C6H12O6 | 180.156 | 24 | 6 | Chiral;Alcohol |
| Beta-d-allopyranose | C6H12O6 | 180.156 | 24 | 6 | Chiral;Alcohol |
| Beta-d-idopyranose | C6H12O6 | 180.156 | 24 | 6 | Chiral;Alcohol |
| Beta-d-glucopyranose | C6H12O6 | 180.156 | 24 | 6 | Chiral;Alcohol |
| Alpha-d-galactopyranose | C6H12O6 | 180.156 | 24 | 6 | Chiral;Alcohol |
| Beta-d-mannopyranose | C6H12O6 | 180.156 | 24 | 6 | Alcohol |
| Alpha-d-fructofuranose | C6H12O6 | 180.156 | 24 | 6 | Chiral;Alcohol |
| Alpha-d-talopyranose | C6H12O6 | 180.156 | 24 | 6 | Chiral;Alcohol |
| Theobromine | C7H8N4O2 | 180.164 | 21 | 7 | Aromatic |
| Theophylline | C7H8N4O2 | 180.164 | 21 | 7 | Aromatic |
| 1,10-phenanthroline | C12H8N2 | 180.205 | 22 | 12 | Aromatic |
| E-2-phenylethenyl benzene | C14H12 | 180.245 | 26 | 14 | Alkene;Aromatic |
| L-tyrosine | C9H11NO3 | 181.189 | 24 | 9 | Aromatic;Carboxylic |
| D-tyrosine | C9H11NO3 | 181.189 | 24 | 9 | Carboxylic;Aromatic;Chiral |
| D-glucitol | C6H14O6 | 182.172 | 26 | 6 | Chiral;Alcohol |
| Acenaphthenequinone | C12H6O2 | 182.175 | 20 | 12 | Ketone;Aromatic |
| 9h-xanthene | C13H10O | 182.218 | 24 | 13 | Aromatic |
| 3-phospho-d-glycerate | C3H4O7P | 183.033 | 15 | 3 | Chiral;Alcohol;Carboxylic |
| Tridecane | C13H28 | 184.361 | 41 | 13 | |
| 2-phospho-d-glycerate | C3H7O7P | 186.057 | 18 | 3 | Alcohol;Carboxylic;Chiral |
| Deethylatrazine | C6H10ClN5 | 187.63 | 22 | 6 | Aromatic |
| 3-dehydroquinate | C7H9O6 | 189.143 | 22 | 7 | Chiral;Alcohol;Ketone;Carboxylic |
| Oxalosuccinate | C6H3O7 | 190.108 | 19 | 6 | Ketone;Carboxylic |
| Oxalosuccinic_acid | C6H6O7 | 190.108 | 19 | 6 | Ketone;Carboxylic |
| 5-keto-4-deoxy-d-glucarate | C6H6O7 | 190.108 | 19 | 6 | Carboxylic;Chiral;Alcohol;Ketone |
| Periodate ion | IO4(-) | 190.902 | 5 | 0 | |
| Quinate | C7H11O6 | 191.159 | 24 | 7 | Chiral;Alcohol;Carboxylic |
| N-2-hydroxyethylphthalimide | C10H9NO3 | 191.183 | 23 | 10 | Alcohol;Aromatic |
| Tetrachlorofluorophosphorane | Cl4FP | 191.784 | 6 | 0 | |
| Periodic acid | HIO4 | 191.91 | 6 | 0 | |
| Citric acid | C6H8O7 | 192.124 | 21 | 6 | Alcohol;Carboxylic |
| 3-keto-l-gulonate | C6H9O7 | 193.131 | 22 | 6 | Chiral;Alcohol;Ketone;Carboxylic |
| D-glucuronate | C6H10O7 | 194.139 | 23 | 6 | Chiral;Alcohol;Carboxylic |
| Caffeine | C8H10N4O2 | 194.191 | 24 | 8 | Aromatic |
| L-gulonate | C6H11O7 | 195.147 | 24 | 6 | Chiral;Alcohol;Carboxylic |
| D-gluconate | C6H11O7 | 195.147 | 24 | 6 | Chiral;Alcohol;Carboxylic |
| Hydroxyatrazine | C8H15N5O | 197.238 | 29 | 8 | Aromatic |
| 2,4,6-trichlorophenol | C6H3Cl3O | 197.446 | 13 | 6 | Aromatic |
| Tetradecane | C14H30 | 198.388 | 44 | 14 | |
| Lauric acid | C12H24O2 | 200.318 | 38 | 12 | Carboxylic |
| D-tryptophan | C11H12N2O2 | 204.225 | 27 | 11 | Chiral;Carboxylic;Aromatic |
| L-tryptophan | C11H12N2O2 | 204.225 | 27 | 11 | Carboxylic;Aromatic |
| 4-octylphenol | C14H22O | 206.324 | 37 | 14 | Aromatic |
| Xenon_tetrafluoride | F4Xe | 207.287 | 5 | 0 | |
| D-glucarate | C6H8O8 | 208.123 | 22 | 6 | Chiral;Alcohol;Carboxylic |
| Phosphorus pentachloride | PCl5 | 208.239 | 6 | 0 | |
| Dibromodifluoromethane | CBr2F2 | 209.816 | 5 | 1 | Halo_alkane |
| D-glycero-d-galacto-heptose | C7H14O7 | 210.182 | 28 | 7 | Alcohol;Aldehyde |
| D-manno-heptulose | C7H14O7 | 210.182 | 28 | 7 | Alcohol;Ketone |
| D-glycero-d-manno-heptose | C7H14O7 | 210.182 | 28 | 7 | Alcohol;Aldehyde;Chiral |
| Sedoheptulose | C7H14O7 | 210.182 | 28 | 7 | Alcohol;Ketone;Chiral |
| L-4-nitrophenylalanine | C9H10N2O4 | 210.187 | 25 | 9 | Carboxylic;Aromatic |
| 8-oxy-caffeine | C8H10N4O3 | 210.19 | 25 | 8 | Aromatic |
| 1,3,5-trichloro-2-methoxy-benzene | C7H5Cl3O | 211.473 | 16 | 7 | Aromatic |
| Pentadecane | C15H32 | 212.415 | 47 | 15 | |
| 1s,2r-1,2-diphenylethane-1,2-diol | C14H14O2 | 214.26 | 30 | 14 | Aromatic;Chiral;Alcohol |
| R-pantothenate | C9H17NO5 | 219.235 | 32 | 9 | Amide;Chiral;Alcohol;Carboxylic |
| N-acetyl-d-mannosamine | C8H15NO6 | 221.208 | 30 | 8 | Alcohol;Amide;Chiral |
| N-acetyl-d-glucosamine | C8H15NO6 | 221.208 | 30 | 8 | Alcohol;Amide;Chiral |
| 2,2-dimethyl-3h-benzofuran-7-yl n-methylcarbamate | C12H15NO3 | 221.252 | 31 | 12 | Aromatic |
| Iodine_pentafluoride | F5I | 221.896 | 6 | 0 | |
| Xenon_trifluoride_chloride | ClF3Xe | 223.741 | 5 | 0 | |
| Prephenate | C10H10O6 | 226.183 | 26 | 10 | Alkene;Alcohol;Ketone;Carboxylic |
| Hexadecane | C16H34 | 226.441 | 50 | 16 | |
| 2,4,6-trinitrotoluene | C7H5N3O6 | 227.131 | 21 | 7 | Aromatic |
| Deoxycytidine | C9H13N3O4 | 227.217 | 29 | 9 | Alcohol;Aromatic |
| Myristate | C14H27O2 | 227.363 | 43 | 14 | Carboxylic |
| Deoxyuridine | C9H12N2O5 | 228.202 | 28 | 9 | Alcohol;Aromatic |
| Myristic acid | C14H28O2 | 228.371 | 44 | 14 | Carboxylic |
| 4-bromo-5-methyl-2-propan-2-ylphenol | C10H13BrO | 229.114 | 25 | 10 | Aromatic |
| L-ribulose-5-phosphate | C5H11O8P | 230.11 | 25 | 5 | Chiral;Alcohol;Ketone |
| Hexadecahydro-1h-cyclopenta[a]phenanthrene | C17H28 | 232.404 | 45 | 17 | |
| 5-phenyl-1,3-dihydro-2h-1,4-benzodiazepin-2-one | C15H12N2O | 236.269 | 30 | 15 | Aromatic |
| Thymidine | C10H14N2O5 | 242.229 | 31 | 10 | Alcohol;Aromatic |
| Cytidine | C9H13N3O5 | 243.217 | 30 | 9 | Alcohol;Aromatic;Chiral |
| Uridine | C9H12N2O6 | 244.201 | 29 | 9 | Alcohol;Aromatic;Chiral |
| Triphenylmethane | C19H16 | 244.33 | 35 | 19 | Aromatic |
| Laurate | C14H28O3 | 244.37 | 45 | 12 | Alcohol;Ester |
| Deoxyadenosine | C10H13N5O3 | 251.242 | 31 | 10 | Alcohol;Aromatic |
| Deoxyinosine | C10H12N4O4 | 252.227 | 30 | 10 | Alcohol;Aromatic |
| Bromoform | CHBr3 | 252.731 | 5 | 1 | Halo_alkane |
| Palmitoleate | C16H29O2 | 253.4 | 47 | 16 | Alkene;Carboxylic |
| Molecular iodine | I2 | 253.809 | 2 | 0 | |
| Shikimate-3-phosphate | C7H11O8P | 254.131 | 27 | 7 | Carboxylic;Alkene;Alcohol |
| Palmitic acid | C16H32O2 | 256.424 | 50 | 16 | Carboxylic |
| Sulfur | S8 | 256.52 | 8 | 0 | |
| Beta-d-glucopyranose-6-phosphate | C6H11O9P | 258.12 | 27 | 6 | Alcohol;Chiral |
| Beta-d-fructofuranose-6-phosphate | C6H11O9P | 258.12 | 27 | 6 | Alcohol |
| Ribosylthymine | C10H14N2O6 | 258.228 | 32 | 10 | Chiral;Alcohol;Aromatic |
| Triphenylmethanol | C19H16O | 260.33 | 36 | 19 | Alcohol;Aromatic |
| Perhydrocyclopentanophenanthrene | C19H32 | 260.457 | 51 | 19 | Chiral |
| 5-beta-perhydrocyclopentanophenanthrene | C19H32 | 260.465 | 51 | 19 | Chiral |
| 1,3-bisphospho-d-glycerate | C3H4O10P2 | 262.005 | 19 | 3 | Alcohol |
| 1,4,7,10,13,16-hexaoxacyclooctadecane | C12H24O6 | 264.315 | 42 | 12 | |
| 2,3,4,5,6-pentachlorophenol | C6HCl5O | 266.337 | 13 | 6 | Aromatic |
| Deoxyguanosine | C10H13N5O4 | 267.241 | 32 | 10 | Alcohol;Aromatic |
| Adenosine | C10H13N5O4 | 267.241 | 32 | 10 | Alcohol;Aromatic |
| Deoxyxanthosine | C10H12N4O5 | 268.226 | 31 | 10 | Alcohol;Aromatic |
| Inosine | C10H12N4O5 | 268.226 | 31 | 10 | Alcohol;Aromatic |
| Estrone | C18H22O2 | 270.366 | 42 | 18 | Chiral;Ketone;Aromatic |
| 4-acetamidophenyl 2-hydroxybenzoate | C15H13NO4 | 271.268 | 33 | 15 | Aromatic;Ester;Amide |
| Beta-estradiol | C18H24O2 | 272.382 | 44 | 18 | Chiral;Alcohol;Aromatic |
| Alpha-d-glucuronopyranose-1-phosphate | C6H11O10P | 274.119 | 28 | 6 | Chiral;Alcohol;Carboxylic |
| Linolenic acid | C18H30O2 | 278.43 | 50 | 18 | Carboxylic;Alkene |
| 6z,9z,12z-octadeca-6,9,12-trienoic acid | C18H30O2 | 278.43 | 50 | 18 | Carboxylic;Alkene |
| Linoleic acid | C18H32O2 | 280.445 | 52 | 18 | Carboxylic;Alkene |
| Oleic acid | C18H34O2 | 282.461 | 54 | 18 | Carboxylic;Alkene |
| Eicosane | C20H42 | 282.547 | 62 | 20 | |
| Guanosine | C10H13N5O5 | 283.241 | 33 | 10 | Alcohol;Aromatic |
| Xanthosine | C10H12N4O6 | 284.225 | 32 | 10 | Alcohol;Aromatic |
| Stearic acid | C18H36O2 | 284.477 | 56 | 18 | Carboxylic |
| Diazepam | C16H13ClN2O | 284.74 | 33 | 16 | Aromatic |
| Testosterone | C19H28O2 | 288.424 | 49 | 19 | Alkene;Alcohol;Ketone;Chiral |
| 5-chloro-2-2,4-dichlorophenoxy phenol | C12H7Cl3O2 | 289.542 | 24 | 12 | Aromatic |
| 5-phosphoribosyl-5-aminoimidazole | C8H13N3O7P | 294.178 | 32 | 8 | Alcohol;Aromatic;Chiral |
| Sphingosine | C18H37NO2 | 299.492 | 58 | 18 | Alkene;Alcohol;Chiral |
| N-acetyl-d-glucosamine-1-phosphate | C8H16NO9P | 301.188 | 35 | 8 | Alcohol;Amide;Chiral |
| N-acetyl-d-mannosamine-6-phosphate | C8H16NO9P | 301.188 | 35 | 8 | Alcohol;Amide;Chiral |
| 5z,8z,11z,14z,17z-eicosa-5,8,11,14,17-pentaenoic acid | C20H30O2 | 302.451 | 52 | 20 | Carboxylic;Alkene |
| Abietic acid | C20H30O2 | 302.451 | 52 | 20 | Chiral;Alkene;Carboxylic |
| Arachidonic_acid | C20H32O2 | 304.467 | 54 | 20 | Carboxylic;Alkene |
| Tris 4-aminophenyl methanol | C19H19N3O | 305.374 | 42 | 19 | Alcohol;Aromatic |
| D-warfarin | C19H16O4 | 308.328 | 39 | 19 | Ketone;Aromatic;Chiral |
| N-acetyl-neuraminate | C11H19NO9 | 309.27 | 40 | 11 | Alcohol;Carboxylic;Amide;Chiral |
| Porphin | C20H14N4 | 310.352 | 38 | 20 | Alkene;Aromatic |
| Arachidate | C20H39O2 | 311.522 | 61 | 20 | Carboxylic |
| 5-phosphoribosyl-n-formylglycinamide | C8H13N2O9P | 312.171 | 33 | 8 | Alcohol;Amide |
| Progesterone | C21H30O2 | 314.462 | 53 | 21 | Chiral;Alkene;Ketone |
| 5-enolpyruvylshikimate-3-phosphate | C10H13O10P | 324.178 | 34 | 10 | Carboxylic;Alkene;Alcohol |
| Acepromazine | C19H22N2OS | 326.456 | 45 | 19 | Aromatic;Amine;Ketone |
| Cervonic acid | C22H32O2 | 328.488 | 56 | 22 | Carboxylic;Alkene |
| 17-alpha-hydroxyprogesterone | C21H30O3 | 330.461 | 54 | 21 | Ketone;Chiral;Alkene;Alcohol |
| Tetracosane | C24H50 | 338.654 | 74 | 24 | |
| Behenate | C22H43O2 | 339.576 | 67 | 22 | Carboxylic |
| Corticosterone | C21H30O4 | 346.461 | 55 | 21 | Alkene;Alcohol;Ketone;Chiral |
| Aldosterone | C21H28O5 | 360.444 | 54 | 21 | Alkene;Alcohol;Aldehyde;Ketone;Chiral |
| Cortisol | C21H30O5 | 362.46 | 56 | 21 | Alkene;Alcohol;Ketone;Chiral |
| Lignocerate | C24H47O2 | 367.629 | 73 | 24 | Carboxylic |
| Riboflavin | C17H20N4O6 | 376.364 | 47 | 17 | Alcohol;Aromatic |
| Triiodide ion | I3(-) | 380.713 | 3 | 0 | |
| 5-phospho-alpha-d-ribosyl-1-pyrophosphate | C5H8O14P3 | 385.03 | 30 | 5 | Alcohol;Chiral |
| Tris 4-dimethylaminophenyl methanol | C25H31N3O | 389.533 | 60 | 25 | Aromatic;Alcohol;Amine |
| 5-phosphoribosyl-4-n-succinocarboxamide-5-aminoimidazole | C13H15N4O12P | 450.252 | 45 | 13 | Chiral;Alcohol;Carboxylic;Amide;Aromatic |
| Udp-beta-l-arabinopyranose | C14H20N2O16P2 | 534.26 | 54 | 14 | Chiral;Alcohol;Aromatic |
| Udp-alpha-d-xylopyranose | C14H22N2O16P2 | 536.276 | 56 | 14 | Alcohol;Aromatic |
| Udp-n-acetyl-alpha-d-glucosaminopyranose | C17H27N3O17P2 | 607.354 | 66 | 17 | Aromatic;Chiral;Alcohol;Amide |
| Nadh | C21H29N7O14P2 | 665.441 | 73 | 21 | Aromatic;Alcohol;Amide |
| Linolein | C57H98O6 | 879.384 | 161160 | 57 | Ester;Alkene |
This site is developed and maintained by Xavier Prat-Resina (pratr001 at r.umn.edu) , University of Minnesota Rochester, 2016