Dataset

mass spectrometry (MS)

dataset for mass spectrometry (MS)

Chemical Information

molecular Image
InChI InChI=1S/C8H6BrN/c9-5-7-1-3-8(6-10)4-2-7/h1-4H,5H2
SMILES BrCc1ccc(cc1)C#N
InChI Key UMLFTCYAQPPZER-UHFFFAOYSA-N
Molecular Formula C8H6BrN
Exact Mass 196.044 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/UMLFTCYAQPPZER-UHFFFAOYSA-N/Mass
License URL
Source https://www.chemotion-repository.net/inchikey/UMLFTCYAQPPZER-UHFFFAOYSA-N/Mass
Version
Author Steven Susanto
Maintainer Chemotion Repository
Language english
MetadataPublished 2019-02-12
Related Molecule
  • 4-(bromomethyl)benzonitrile
    • Field Value
    Measurement Technique mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    481826 eMolecules
    SCHEMBL531 SureChEMBL
    86996 PubChem
    14773011 PubChem: Thomson Pharma
    17201-43-3 ACToR
    74916 NMRShiftDB
    MCULE-9419142227 Mcule
    DTXSID40864744 EPA CompTox Dashboard
    CB7279647 ChemicalBook
    ZINC000001621442 ZINC
    J266.795I Nikkaji
    RV332B84ZG FDA SRS
    The data in this table is sourced from UniChem at EBI.