Dataset

mass spectrometry (MS)

dataset for mass spectrometry (MS)

Chemical Information

molecular Image
InChI InChI=1S/C8H5BrN2O2/c9-4-1-2-5-6(3-4)11-8(13)7(12)10-5/h1-3H,(H,10,12)(H,11,13)
SMILES Brc1ccc2c(c1)[nH]c(=O)c(=O)[nH]2
InChI Key KCEGUPPDVPWCCX-UHFFFAOYSA-N
Exact Mass 241.042 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/KCEGUPPDVPWCCX-UHFFFAOYSA-N/CHMO0000470
License URL
Source https://www.chemotion-repository.net/inchikey/KCEGUPPDVPWCCX-UHFFFAOYSA-N/CHMO0000470
Version
Author Laura Holzhauer
Maintainer Chemotion Repository
Language english
MetadataPublished 2025-03-17
Related Molecule
  • 6-bromo-1,4-dihydroquinoxaline-2,3-dione
    • Field Value
    Measurement Technique mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    MCULE-3964527977 Mcule
    ZINC000016431049 ZINC
    SCHEMBL383145 SureChEMBL
    5062264 PubChem
    DTXSID50407929 EPA CompTox Dashboard
    CHEMBL136377 ChEMBL
    The data in this table is sourced from UniChem at EBI.