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: C6H4N2

Natural Isotopic Abundance Mass: 104.10936

Mono-Isotopic Molecular Masses:

  • C12N14: 104.0374481388
  • C13N14: 110.0575771656
  • C12N15: 106.0315179252
  • C13N15: 112.051646952

InChI string: InChI=1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H

PubChem Compound (CID): 79
CAS Registry number: 100-54-9
Sigma-Aldrich: C94807_ALDRICH
KEGG Compound ID: C94807_ALDRICH
DTP/NCI: 17558
NIST: 2836690254
MMCD: cq_10475
MDL: MFCD00006372

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,