BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

Acetonitrile

Graphical representations:

acetonitrile image

Molecular Formula: C2 H3 N

Natural Isotopic Abundance Mass: 41.05192

Mono-Isotopic Molecular Masses:

  • C12N14: 41.0265491015
  • C13N14: 43.0332587771
  • C12N15: 42.0235839947
  • C13N15: 44.0302936703

InCHi String:

canonical and isomeric SMILES: CC#N

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME
acetonitrile

PUBCHEM iupac SYSTEMATIC NAME
ethanenitrile

PubChem Substance (SID):   126596866   24856425   10325034
PubChem Compound (CID):   6342
KEGG: Compound ID   NCI-C60822
CAS Registry IDs:   75-05-8   54841-72-4
PDB Chemical Component   CCN
Miscellaneous Databases and IDs:   CAS 75-05-8   MDL number MFCD00001878   Beilstein Registry Number 741857   EC Number 200-835-2   Sigma-Aldrich 271004_ALDRICH   ChEBI CHEBI:38472   HSDB 42   ChemIDplus 000075058   EINECS 200-835-2   CCRIS 1628   NMRShiftDB 10017065   NIST 29064593

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.