Dataset

13C nuclear magnetic resonance spectroscopy (13C NMR)

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

Chemical Information

molecular Image
InChI InChI=1S/C6H6N2O/c9-8-5-6-2-1-3-7-4-6/h1-5,9H/b8-5+
SMILES O/N=C/c1cccnc1
InChI Key YBKOPFQCLSPTPV-VMPITWQZSA-N
Exact Mass 122.125 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/YBKOPFQCLSPTPV-VMPITWQZSA-N/CHMO0000595
License URL
Source https://www.chemotion-repository.net/inchikey/YBKOPFQCLSPTPV-VMPITWQZSA-N/CHMO0000595
Version
Author Robert Göstl
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-11-03
Related Molecule
  • (NE)-N-(pyridin-3-ylmethylidene)hydroxylamine
    • Field Value
    Measurement Technique CHMO:0000595
    Measurement Variables
    Data-Source Molecule ID Data-Source
    J130.570K Nikkaji
    WOMXOL CCDC
    CHEMBL3632666 ChEMBL
    J1.596.936I Nikkaji
    J13.142C Nikkaji
    CB9444362 ChemicalBook
    20027715 NMRShiftDB
    593599 eMolecules
    5324568 PubChem
    16901650 PubChem: Thomson Pharma
    SCHEMBL982690 SureChEMBL
    51892-16-1 ACToR
    260058 Brenda
    55043 Brenda
    104887 Brenda
    ZINC000004758522 ZINC
    MCULE-8170089191 Mcule
    The data in this table is sourced from UniChem at EBI.