Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)

Chemical Information

molecular Image
InChI InChI=1S/C13H8BrFN2/c14-10-3-6-13-16-12(8-17(13)7-10)9-1-4-11(15)5-2-9/h1-8H
SMILES Fc1ccc(cc1)c1cn2c(n1)ccc(c2)Br
InChI Key NKIQEILZYPFNFA-UHFFFAOYSA-N
Molecular Formula C13H8BrFN2
Exact Mass 291.118 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/NKIQEILZYPFNFA-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/NKIQEILZYPFNFA-UHFFFAOYSA-N/CHMO0000595
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2023-03-03
Related Molecule
  • 6-bromo-2-(4-fluorophenyl)imidazo[1,2-a]pyridine
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Data-Source Molecule ID Data-Source
    MCULE-7426915743 Mcule
    5646449 eMolecules
    SCHEMBL1691526 SureChEMBL
    1180475 PubChem
    16474556 PubChem: Thomson Pharma
    DTXSID70360805 EPA CompTox Dashboard
    ZINC000000938935 ZINC
    J1.723.343B Nikkaji
    The data in this table is sourced from UniChem at EBI.