Dataset

high-resolution mass spectrometry (HRMS)

dataset for high-resolution mass spectrometry (HRMS)

Chemical Information

molecular Image
InChI InChI=1S/C9H8N2O/c1-6-9(12)11-8-5-3-2-4-7(8)10-6/h2-5H,1H3,(H,11,12)
SMILES O=c1[nH]c2ccccc2nc1C
InChI Key BMIMNRPAEPIYDN-UHFFFAOYSA-N
Molecular Formula C9H8N2O
Exact Mass 160.173 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/BMIMNRPAEPIYDN-UHFFFAOYSA-N/CHMO0000498
License URL
Source https://www.chemotion-repository.net/inchikey/BMIMNRPAEPIYDN-UHFFFAOYSA-N/CHMO0000498
Version
Author Laura Holzhauer
Maintainer Chemotion Repository
Language english
MetadataPublished 2019-07-30
Related Molecule
  • 3-methyl-1H-quinoxalin-2-one
    • Field Value
    Measurement Technique high-resolution mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL157238 ChEMBL
    CB7774995 ChemicalBook
    167821 ChEBI
    UNOJIQ CCDC
    J48.377J Nikkaji
    DTXSID30161219 EPA CompTox Dashboard
    ZINC000008615434 ZINC
    20050528 NMRShiftDB
    MCULE-2369055906 Mcule
    PD021324 ProbesDrugs
    14003-34-0 ACToR
    26384 PubChem
    15561116 PubChem: Thomson Pharma
    16117989 PubChem: Thomson Pharma
    SCHEMBL536562 SureChEMBL
    1566002 eMolecules
    711997 eMolecules
    The data in this table is sourced from UniChem at EBI.