ethanenitrile; 2-methylbenzenesulfonate; trimethylazanium

Systemtic Name: ethanenitrile; 2-methylbenzenesulfonate; trimethylazanium Openeye Name: acetonitrile; 2-methylbenzenesulfonate; trimethylammonium CAS Name: acetonitrile; 2-methylbenzenesulfonate; trimethylammonium IUPAC Name: acetonitrile; 2-methylbenzenesulfonate; trimethylazanium Traditional Name: acetonitrile; 2-methylbesylate; trimethylammonium Formula: C12H20N2O3S MolecularWeight: 272.3638

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Descriptors Computed from Structure

Canonical SMILES:

CC#N.CC1=CC=CC=C1S(=O)(=O)[O-].C[NH+](C)C

Isomeric SMILES

CC#N.CC1=CC=CC=C1S(=O)(=O)[O-].C[NH+](C)C

InChI

InChI=1S/C7H8O3S.C3H9N.C2H3N/c1-6-4-2-3-5-7(6)11(8,9)10;1-4(2)3;1-2-3/h2-5H,1H3,(H,8,9,10);1-3H3;1H3