MolAr M
as
s
Calculate the Molar Mass and mass spectral
isotope pattern from Smiles input.
Help
Help:
-
Input your structure in Smiles format. The Molar Mass
will then be displayed.
- Examples of Smiles strings:
- 2-Butene: CC=CC
- Ethanol: CCO
- tert-butyl alcohol: CC(C)(C)O
- Cyclohexanol: C1CCCCC1O
- Toluene: c1ccccc1C or C1=CC=CC=C1C
- Acetic acid: CC(=O)O
- Acetamide: CC(=O)N
- Methyl-tert-butyl ether: CC(C)(C)OC
- Benzoic acid (the default input string, above): c1ccccc1C(=O)O
- Guanine: Nc2nc1[nH]cnc1c(=O)[nH]2
- Progesterone: CC(=O)C3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C
-
See the
Smiles Tutorial at Daylight Chemical Information Systems, Inc.
-
Stereo chemistry isn't implemented, sorry. (e.g. @ is not allowed).
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Colby College Chemistry, T. W. Shattuck, 7/5/05