Dataset

correlation spectroscopy (COSY)

dataset for correlation spectroscopy (COSY)

Chemical Information

molecular Image
InChI InChI=1S/C5H3FIN/c6-5-4(7)2-1-3-8-5/h1-3H
SMILES Ic1cccnc1F
InChI Key WCDCAXVNBOLWNO-UHFFFAOYSA-N
Molecular Formula C5H3FIN
Exact Mass 222.987 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/WCDCAXVNBOLWNO-UHFFFAOYSA-N/CHMO0000599
License URL
Source https://www.chemotion-repository.net/inchikey/WCDCAXVNBOLWNO-UHFFFAOYSA-N/CHMO0000599
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2024-08-19
Related Molecule
  • 2-fluoro-3-iodopyridine
    • Field Value
    Measurement Technique correlation spectroscopy
    Measurement Variables
    title : SG-CCP-3764

    date : 20240817

    starting time : 19.16 h

    label : CCP-3583

    id : 321769

    Solvent : chloroform-D1 (CDCl3)

    temperature : 300.0 K

    PULPROG : cosygpppqf

    number of scans : 1 scans

    instrument : spect

    Data-Source Molecule ID Data-Source
    15900399 PubChem: Thomson Pharma
    7009501 PubChem
    SCHEMBL320677 SureChEMBL
    113975-22-7 ACToR
    728265 eMolecules
    ZINC000002384102 ZINC
    CB5228823 ChemicalBook
    DTXSID60426560 EPA CompTox Dashboard
    J1.653.222C Nikkaji
    MCULE-1288525202 Mcule
    The data in this table is sourced from UniChem at EBI.