Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7H2
SMILES N#CCCc1ccccc1
InChI Key ACRWYXSKEHUQDB-UHFFFAOYSA-N
Molecular Formula C9H9N
Exact Mass 131.174 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/ACRWYXSKEHUQDB-UHFFFAOYSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/ACRWYXSKEHUQDB-UHFFFAOYSA-N/CHMO0000595
Version
Author Robert Göstl
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-11-03
Related Molecule
  • 3-phenylpropanenitrile
    • Field Value
    Measurement Technique CHMO:0000595
    Measurement Variables
    Data-Source Molecule ID Data-Source
    85426 Rhea
    133692 Brenda
    ZINC000001747831 ZINC
    121828 Brenda
    163997 Brenda
    HMDB0034236 Human Metabolome Database
    CB1733015 ChemicalBook
    DTXSID4060949 EPA CompTox Dashboard
    69562 Brenda
    260177 Brenda
    645-59-0 ACToR
    H2Y1JYN13Q FDA SRS
    15412835 PubChem: Thomson Pharma
    485135 eMolecules
    5779 Brenda
    11913 Brenda
    128572 Brenda
    10516 Brenda
    J45.903H Nikkaji
    PIWBAC CCDC
    85426 ChEBI
    10018790 NMRShiftDB
    SCHEMBL181108 SureChEMBL
    MCULE-1379217564 Mcule
    12581 PubChem
    The data in this table is sourced from UniChem at EBI.