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: C11H10

Natural Isotopic Abundance Mass: 142.1971

Mono-Isotopic Molecular Masses:

  • C12N14: 142.078250321
  • C13N14: 153.1151535368
  • C12N15: 142.078250321
  • C13N15: 153.1151535368

InChI string: InChI=1S/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3

PubChem Compound (CID): 7002
CAS Registry number: 78900-94-4 90-12-0
Sigma-Aldrich: M56808_ALDRICH
ChEBI: CHEBI:50717
EPA DSSTox: 32786
ChemIDplus: 078900944
UM-BBD: c0713
ChemSpider: 6736
KEGG Compound ID: C14082
ChemDB: 6529492
NCGC: NCGC00091700-01
DTP/NCI: 3574
Comparative Toxicogenomics Database: C025968
NIST Chemistry WebBook: 3116376037
MMCD: cq_09926
MDL: MFCD00004034

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,