Dataset

4-BROMOBENZOIC ACID; EI-B; MS

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP009587 contains the MS mass spectrum of 4-BROMOBENZOIC ACID with the InChIkey TUXYZHVUPGXXQG-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C7H5BrO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
SMILES OC(=O)c(c1)ccc(Br)c1
InChI Key TUXYZHVUPGXXQG-UHFFFAOYSA-N
Molecular Formula C7H5BrO2
Exact Mass 199.947 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fac_Eng_Univ_Tokyo-JP009587
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
  • 4-bromobenzoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    239163 BindingDB
    48665 Brenda
    CB1490484 ChemicalBook
    MCULE-8812168827 Mcule
    20112314 NMRShiftDB
    11464 PubChem
    6992P6102O FDA SRS
    15195526 PubChem: Thomson Pharma
    586-76-5 ACToR
    SCHEMBL71380 SureChEMBL
    478278 eMolecules
    ZINC000000388063 ZINC
    BRBZAP CCDC
    DTXSID7060413 EPA CompTox Dashboard
    J43.481G Nikkaji
    CHEMBL22051 ChEMBL
    60698 ChEBI
    Z82 PDBe
    The data in this table is sourced from UniChem at EBI.