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: C7H16NO2+

Natural Isotopic Abundance Mass: 146.20744

Mono-Isotopic Molecular Masses:

  • C12N14: 146.118103763
  • C13N14: 153.1415876276
  • C12N15: 147.1151386562
  • C13N15: 154.1386225208

InChI string: InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1

PubChem Compound (CID): 187
CAS Registry number: 66-23-9 51-84-3
ChemSpider: 13871862
EINECS: 200-128-9
NMRShiftDB: 10017763
KEGG Compound ID: C01996
Beilstein Handbook Reference: 4-04-00-01446
ChemIDplus: 000051843
PDB Compound ID: ACH

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,