Biological Magnetic Resonance Data Bank

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


Graphical representations:


View large 3D structure

Molecular Formula: C9H9N

Natural Isotopic Abundance Mass: 131.17446

Mono-Isotopic Molecular Masses:

  • C12N14: 131.0734992941
  • C13N14: 140.1036928343
  • C12N15: 132.0705341873
  • C13N15: 141.1007277275

InChI string: InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3

PubChem Compound (CID): 6736
CAS Registry number: 83-34-1
Sigma-Aldrich: M51458_ALDRICH
EPA DSSTox: 21775
HSDB: 3511
ZINC: ZINC00897468
ChemIDplus: 000083341
ChemSpider: 11422314
EINECS: 201-471-7
CCRIS: 8961
NMRShiftDB: 10018779
KEGG Compound ID: C08313
ChemDB: 5828394
NCGC: NCGC00167540-01
DTP/NCI: 122024
NIST Chemistry WebBook: 2478894308
MMCD: cq_05006
MDL: MFCD00005627

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (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,