Dataset

4-Ethenylbenzenesulfonic acid; ESI-QTOF; MS2; CE: 40; [M-H]-

This MassBank record with Accession MSBNK-EPA-ENTACT_AGILENT000650 contains the MS2 mass spectrum of 4-Ethenylbenzenesulfonic acid with the InChIkey MAGFQRLKWCCTQJ-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C8H8O3S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h2-6H,1H2,(H,9,10,11)
SMILES C=CC1=CC=C(C=C1)S(O)(=O)=O
InChI Key MAGFQRLKWCCTQJ-UHFFFAOYSA-N
Molecular Formula C8H8O3S
Exact Mass 184.019 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-EPA-ENTACT_AGILENT000650
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Maintainer
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MetadataPublished 2023-05-02
Related Molecule
  • 4-ethenylbenzenesulfonic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL1490300 ChEMBL
    J652.823F Nikkaji
    ZINC000001841096 ZINC
    DTXSID5045045 EPA CompTox Dashboard
    MCULE-9037247983 Mcule
    HMDB0015435 Human Metabolome Database
    883736 eMolecules
    CB2307202 ChemicalBook
    1D1822L42I FDA SRS
    98-70-4 ACToR
    75905 PubChem
    28210-41-5 ACToR
    SCHEMBL25711 SureChEMBL
    15322142 PubChem: Thomson Pharma
    39317-50-5 ACToR
    The data in this table is sourced from UniChem at EBI.