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: C11H14N2O

Natural Isotopic Abundance Mass: 190.24166

Mono-Isotopic Molecular Masses:

  • C12N14: 190.1106130819
  • C13N14: 201.1475162977
  • C12N15: 192.1046828683
  • C13N15: 203.1415860841

InChI string: InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3

PubChem Compound (CID): 1833
CAS Registry number: 608-07-1
Sigma-Aldrich: 286583_ALDRICH
NCGC: NCGC00162256-01
MMCD: cq_03185
MDL: MFCD00005662

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,