Marvin  01240611332D          

  3  2  0  0  0  0            999 V2000
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  3  0  0  0  0
M  END
> <ID>
CHEBI:38472

> <NAME>
acetonitrile

> <DEFINITION>
A nitrile that is hydrogen cyanide in which the hydrogen has been replaced by a methyl group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:41432; CHEBI:22185; CHEBI:30972

> <SYNONYM>
NCMe; methyl cyanide; MeCN; ethanenitrile; cyanomethane; CH3-C#N; ACETONITRILE

> <IUPAC_NAME>
acetonitrile

> <FORMULA>
C2H3N

> <MASS>
41.05196

> <MONOISOTOPIC_MASS>
41.02655

> <CHARGE>
0

> <SMILES>
CC#N

> <INCHI>
InChI=1S/C2H3N/c1-2-3/h1H3

> <INCHIKEY>
WEVYAHXRMPXWCK-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
741857

> <CAS_REGISTRY_NUMBER>
75-05-8

> <GMELIN_REGISTRY_NUMBER>
895

> <REAXYS_REGISTRY_NUMBER>
741857

> <CHEMIDPLUS>
75-05-8

> <NIST_CHEMISTRY_WEBBOOK>
75-05-8

> <PDBECHEM_ACCESSION>
CCN

> <WIKIPEDIA_ACCESSION>
Acetonitrile

> <PUBMED_CITATION>
17347819; 19100763; 20370615; 985423

$$$$