What you are given
- SMILES: c1ccccc1
Formula: SMILES → formula → mass
Cheminformatics
How do you calculate structure to properties?
A SMILES to its formula, molar mass, exact mass, and isotope pattern. Invalid valence is flagged, never guessed. The relationship used is SMILES → formula → mass.
Worked example
Every number below is computed by the calculator, not typed in
The working
- Formula:
C6H6 - Average MW:
Σ count · atomic weight=78.114 g/mol - Monoisotopic:
Σ count · isotope mass=78.047 Da
C6H6, 78.114 g/mol.
Do it with your own numbers.
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