Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C16H8Br2FN5/c17-11-5-13-14(6-12(11)18)21-16(7-20-13)24-8-15(22-23-24)9-1-3-10(19)4-2-9/h1-8H
SMILES Fc1ccc(cc1)c1nnn(c1)c1cnc2c(n1)cc(c(c2)Br)Br
InChI Key YIWVXUFWXSUZKW-UHFFFAOYSA-N
Molecular Formula C16H8Br2FN5
Exact Mass 449.075 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/YIWVXUFWXSUZKW-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/YIWVXUFWXSUZKW-UHFFFAOYSA-N/CHMO0000595
Version
Author Laura Holzhauer
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-03-14
Related Molecule
  • 6,7-dibromo-2-[4-(4-fluorophenyl)triazol-1-yl]quinoxaline
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Title : KSS-R31_6-9

    Date : 20240126

    Start time : 3.32 h

    Label : KSS-54

    ID : 117714

    Solvent : chloroform-D1 (CDCl3)

    Temperature : 300.0 K K

    Puls programme : zgpg30

    Number of scans : 4096

    Instrument : spect

    Data-Source Molecule ID Data-Source
    172877751 pubchem
    The data in this table is sourced from UniChem at EBI.