Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3
SMILES Cc1ccccn1
InChI Key BSKHPKMHTQYZBB-UHFFFAOYSA-N
Molecular Formula C6H7N
Exact Mass 93.126 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/BSKHPKMHTQYZBB-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/BSKHPKMHTQYZBB-UHFFFAOYSA-N/CHMO0000595
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-06-12
Related Molecule
  • 2-methylpyridine
    • Field Value
    Measurement Technique 13C nuclear magnetic resonance spectroscopy
    Measurement Variables
    Date : 2025-05-14

    Start time : 23:44:10 UTC

    Creator : Simone Gräßle

    Label : CCP-3700

    ID : 368290

    Solvent : CDCl3

    Temperature : 297.998959154793 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : Avance NEO 400

    Name : TopSpin

    Date : 2025-05-14

    Start time : 22:37:36 UTC

    Creator : Simone Gräßle

    Label : CCP-3700

    ID : 368290

    Solvent : DMSO

    Temperature : 298.00168391182 K K

    Puls programme : zgpg30

    Number of scans : 1024

    Instrument : Avance NEO 400

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    CHEMBL15732 chembl
    2684 surechembl
    29472848 surechembl
    7975 pubchem
    3716Q16Q6A fdasrs
    PD200911 probes_and_drugs
    ZZZHKQ CCDC
    109443 brenda
    146223 brenda
    32588 brenda
    91119 brenda
    HMDB0061888 hmdb
    Molport-019-379-301 molport
    The data in this table is sourced from UniChem at EBI.