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Biological Magnetic Resonance Data BankA Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules |
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Acetonitrile
Acetonitrile synonyms
Acetonitrile; Cyanomethane; Methyl cyanide; Methane, cyano-; Acetonitril [German, Dutch]; ACN; Methylkyanid [Czech]; Cyanure de methyl; Acetonitrile [UN1648] [Flammable liquid]; Methanecarbonitrile; Cyanure de methyl [French]
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: InChI=1S/C2H3N/c1-2-3/h1H3
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 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.
Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773