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:


View large 3D structure

Molecular Formula: C4H11NO2

Natural Isotopic Abundance Mass: 105.13564

Mono-Isotopic Molecular Masses:

  • C12N14: 105.0789786025
  • C13N14: 109.0923979537
  • C12N15: 106.0760134957
  • C13N15: 110.0894328469

InChI string: InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2

PubChem Compound (CID): 8113
CAS Registry number: 61791-46-6 111-42-2
Sigma-Aldrich: D0681_SIAL
ChEBI: CHEBI:28123
ChemBank: NCIOpen2_008991
ChemIDplus: 061791466
ChemSpider: 13887997
EINECS: 263-179-6
NMRShiftDB: 10005727
EPA DSSTox: 1932
UM-BBD: c0589
KEGG Compound ID: C06772
NCGC: NCGC00091478-02
NIST Chemistry WebBook: 12078654
MMCD: cq_03915
MDL: MFCD00002843

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,