Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C8H7NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,1H3
SMILES COc1ccc(cc1)C#N
InChI Key XDJAAZYHCCRJOK-UHFFFAOYSA-N
Exact Mass 133.147 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/XDJAAZYHCCRJOK-UHFFFAOYSA-N/CHMO0000595.2
License URL
Source https://www.chemotion-repository.net/inchikey/XDJAAZYHCCRJOK-UHFFFAOYSA-N/CHMO0000595.2
Version
Author Robert Göstl
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-11-03
Related Molecule
  • 4-methoxybenzonitrile
    • Field Value
    Measurement Technique CHMO:0000595
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL482278 ChEMBL
    DTXSID0052596 EPA CompTox Dashboard
    ZINC000000159092 ZINC
    ACEQAB CCDC
    J195.161K Nikkaji
    76643 Brenda
    CB0663245 ChemicalBook
    MCULE-9288096037 Mcule
    10009546 NMRShiftDB
    70129 PubChem
    721942-48-9 ACToR
    15363559 PubChem: Thomson Pharma
    SCHEMBL103904 SureChEMBL
    874-90-8 ACToR
    O8C PDBe
    480687 eMolecules
    The data in this table is sourced from UniChem at EBI.