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: C10H14

Natural Isotopic Abundance Mass: 134.21816

Mono-Isotopic Molecular Masses:

  • C12N14: 134.1095504494
  • C13N14: 144.1430988274
  • C12N15: 134.1095504494
  • C13N15: 144.1430988274

InChI string: InChI=1S/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3/t9-/m0/s1

PubChem Compound (CID): 8680
CAS Registry number: 5787-28-0 135-98-8
Sigma-Aldrich: 19620_FLUKA
EPA DSSTox: 22333
ChEBI: CHEBI:35097
KEGG Compound ID: C14142
NMRShiftDB: 20096829
NIST Chemistry WebBook: 2223771937
MMCD: cq_09983
CAS Registry number: 135-98-8

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,