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:


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Molecular Formula: C8H11NO

Natural Isotopic Abundance Mass: 137.17904

Mono-Isotopic Molecular Masses:

  • C12N14: 137.0840639804
  • C13N14: 145.1109026828
  • C12N15: 138.0810988736
  • C13N15: 146.107937576

InChI string: InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2/t8-/m1/s1

PubChem Compound (CID): 1000
CAS Registry number: 1936-63-6 1477-64-1 7568-93-6 73-59-6
EINECS: 231-469-1
KEGG Compound ID: C02735
DTP/NCI: 5021
ChemIDplus: 007568936
NIST Chemistry WebBook: 2696223802
Beilstein Handbook Reference: 4-13-00-01801
ChEBI: CHEBI:16343
NIST: 478180465
DiscoveryGate: 1000
ChemDB: 4253320

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,