Biological Magnetic Resonance Data Bank

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


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Molecular Formula: C10H11NO

Natural Isotopic Abundance Mass: 161.20044

Mono-Isotopic Molecular Masses:

  • C12N14: 161.0840639804
  • C13N14: 171.1176123584
  • C12N15: 162.0810988736
  • C13N15: 172.1146472516

InChI string: InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2

PubChem Compound (CID): 10685
CAS Registry number: 526-55-6
Sigma-Aldrich: T90301_ALDRICH
ChEBI: CHEBI:17890
ZINC: ZINC00003252
ChemSpider: 10235
KEGG Compound ID: C00955
NIST Chemistry WebBook: 3669961540
NIST: 3669961540
MMCD: cq_00650
MDL: MFCD00005659

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,