Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H 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/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/BSKHPKMHTQYZBB-UHFFFAOYSA-N/CHMO0000593
Version
Author Simone Gräßle
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-06-12
Related Molecule
  • 2-methylpyridine
    • Field Value
    Measurement Technique 1H nuclear magnetic resonance spectroscopy
    Measurement Variables
    date : 2025-05-14

    starting time : 13:26:33 UTC

    creator : Simone Gräßle

    label : CCP-3700

    id : 368290

    Solvent : DMSO

    temperature : 297.999947253495 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : Avance NEO 400

    Name : TopSpin

    date : 2025-05-14

    starting time : 13:34:49 UTC

    creator : Simone Gräßle

    label : CCP-3700

    id : 368290

    Solvent : CDCl3

    temperature : 297.999827483955 K

    PULPROG : zg30

    number of scans : 16 scans

    instrument : Avance NEO 400

    Name : TopSpin

    Data-Source Molecule ID Data-Source
    ZZZHKQ CCDC
    DTXSID9021899 EPA CompTox Dashboard
    J5.087C Nikkaji
    CHEMBL15732 ChEMBL
    C14447 KEGG Ligand
    ZINC000038192546 ZINC
    32588 Brenda
    91119 Brenda
    146223 Brenda
    109443 Brenda
    CB3237870 ChemicalBook
    HMDB0061888 Human Metabolome Database
    SCHEMBL2684 SureChEMBL
    10008743 NMRShiftDB
    MCULE-3857746542 Mcule
    50415 ChEBI
    3716Q16Q6A FDA SRS
    52962-96-6 ACToR
    109-06-8 ACToR
    1333-41-1 ACToR
    7975 PubChem
    14867150 PubChem: Thomson Pharma
    478534 eMolecules
    The data in this table is sourced from UniChem at EBI.