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: C6H6NF

Natural Isotopic Abundance Mass: 111.1169432

Mono-Isotopic Molecular Masses:

  • C12N14: 111.0484273978
  • C13N14: 117.0685564246
  • C12N15: 112.045462291
  • C13N15: 118.0655913178

InChI string: InChI=1S/C6H6FN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2

PubChem Compound (CID): 9584
CAS Registry number: 348-54-9
Sigma-Aldrich: F3401_ALDRICH
ChEBI: CHEBI:422230
NMRShiftDB: 20033103
KEGG Compound ID: C11010
ZINC: ZINC00157599
MMCD: cq_07674
CAS Registry number: 348-54-9
PDB Compound ID: 1AN

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,