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: C8H11N

Natural Isotopic Abundance Mass: 121.17964

Mono-Isotopic Molecular Masses:

  • C12N14: 121.0891493583
  • C13N14: 129.1159880607
  • C12N15: 122.0861842515
  • C13N15: 130.1130229539

InChI string: InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2

PubChem Compound (CID): 1001
CAS Registry number: 71750-39-5 503-74-2 156-28-5 5471-08-9 64-04-0
Sigma-Aldrich: 241008_ALDRICH
ChEBI: CHEBI:18397
HSDB: 3526
ChemIDplus: 000064040
ChemSpider: 13886660
EINECS: 200-574-4
NMRShiftDB: 20032292
DTP/NCI: 10811
CambridgeSoft Corporation: 7773
KEGG Compound ID: C05332
Beilstein Handbook Reference: 4-12-00-02453
ChemDB: 4260836
NIST Chemistry WebBook: 1237233126
MMCD: cq_02975
MDL: MFCD00008184
PDB Compound ID: PEA

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,