Dataset

correlation spectroscopy (COSY)

dataset for correlation spectroscopy (COSY)

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/CHMO0000599
License URL
Source https://www.chemotion-repository.net/inchikey/MTAODLNXWYIKSO-UHFFFAOYSA-N/CHMO0000599
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-06-10
Related Molecule
  • 2-fluoropyridine
    • Field Value
    Measurement Technique correlation spectroscopy
    Measurement Variables
    date : 2025-05-14

    starting time : 19:38:20 UTC

    creator : Simone Gräßle

    label : CCP-3701

    id : 368291

    Solvent : CDCl3

    temperature : 297.987581048527 K

    PULPROG : cosygpppqf

    number of scans : 1 scans

    instrument : Avance NEO 400

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    CHEMBL1162360 ChEMBL
    DTXSID70190689 EPA CompTox Dashboard
    MAGXAV CCDC
    J43D Nikkaji
    ZINC000001680673 ZINC
    9746 PubChem
    372-48-5 ACToR
    15146360 PubChem: Thomson Pharma
    512705 eMolecules
    CB1461659 ChemicalBook
    MCULE-4318085181 Mcule
    SCHEMBL76868 SureChEMBL
    10019098 NMRShiftDB
    The data in this table is sourced from UniChem at EBI.