Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C6H7ClN2/c1-4-2-5(7)6(8)9-3-4/h2-3H,1H3,(H2,8,9)
SMILES Cc1cnc(c(c1)Cl)N
InChI Key COTHZSSUQJRBQH-UHFFFAOYSA-N
Molecular Formula C6H7ClN2
Exact Mass 142.586 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/COTHZSSUQJRBQH-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/COTHZSSUQJRBQH-UHFFFAOYSA-N/CHMO0000595
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2023-12-13
Related Molecule
  • 3-chloro-5-methylpyridin-2-amine
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Title : SG-CCP-2552

    Date : 20231212

    Start time : 15.49 h

    Label : CCP-2402

    ID : 190109

    Solvent : DMSO

    Temperature : 300.0 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : spect

    Title : SG-CCP-2552

    Date : 20231212

    Start time : 21.55 h

    Label : CCP-2402

    ID : 190109

    Solvent : chloroform-D1 (CDCl3)

    Temperature : 300.0 K K

    Puls programme : zgpg30

    Number of scans : 512

    Instrument : spect

    Data-Source Molecule ID Data-Source
    SCHEMBL118541 SureChEMBL
    J865.821H Nikkaji
    1839331 eMolecules
    12251011 PubChem
    DTXSID40482442 EPA CompTox Dashboard
    ZINC000026466278 ZINC
    CB3247176 ChemicalBook
    The data in this table is sourced from UniChem at EBI.