Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C5H4FN/c6-5-3-1-2-4-7-5/h1-4H
SMILES Fc1ccccn1
InChI Key MTAODLNXWYIKSO-UHFFFAOYSA-N
Molecular Formula C5H4FN
Exact Mass 97.090 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/MTAODLNXWYIKSO-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/MTAODLNXWYIKSO-UHFFFAOYSA-N/CHMO0000595
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-06-10
Related Molecule
  • 2-fluoropyridine
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Date : 2025-05-14

    Start time : 21:32:40 UTC

    Creator : Simone Gräßle

    Label : CCP-3701

    ID : 368291

    Solvent : DMSO

    Temperature : 298.000815582657 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : Avance NEO 400

    Name : TopSpin

    Date : 2025-05-14

    Start time : 19:00:02 UTC

    Creator : Simone Gräßle

    Label : CCP-3701

    ID : 368291

    Solvent : CDCl3

    Temperature : 298.001144948891 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : Avance NEO 400

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    CHEMBL1162360 chembl
    29399188 surechembl
    76868 surechembl
    9746 pubchem
    WKQ4JPY48S fdasrs
    MAGXAV CCDC
    Molport-000-155-952 molport
    The data in this table is sourced from UniChem at EBI.