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: C12H19N2O2+

Natural Isotopic Abundance Mass: 223.29146

Mono-Isotopic Molecular Masses:

  • C12N14: 223.1446528645
  • C13N14: 235.1849109181
  • C12N15: 225.1387226509
  • C13N15: 237.1789807045

InChI string: InChI=1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1

PubChem Compound (CID): 4456
CAS Registry number: 59-99-4 51-60-5
EPA DSSTox: 23360
ChemSpider: 4301
ChemBank: KBioGR_000623
KEGG Compound ID: C07258
NMRShiftDB: 20200212
ZINC: ZINC00001792

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,