Dataset

4,4`-sulphonyldiphenol; LC-ESI-ITFT; MS2; CE: 65 eV; R=30000; [M+H]+

This MassBank record with Accession MSBNK-KWR-KW108604 contains the MS2 mass spectrum of 4,4`-sulphonyldiphenol with the InChIkey VPWNQTHUCYMVMZ-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H
SMILES Oc1ccc(cc1)[S](=O)(=O)c2ccc(O)cc2
InChI Key VPWNQTHUCYMVMZ-UHFFFAOYSA-N
Molecular Formula C12H10O4S
Exact Mass 250.030 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-KWR-KW108604
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MetadataPublished 2017-03-12
Related Molecule
  • 4-(4-hydroxyphenyl)sulfonylphenol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:34372 chebi
    6JD rcsb_pdb
    CHEMBL384441 chembl
    124022 surechembl
    18838 surechembl
    6626 pubchem
    3OX4RR782R fdasrs
    PD217280 probes_and_drugs
    TEKKUP CCDC
    6JD - Ideal conformer pdbe
    HMDB0240712 hmdb
    Molport-000-279-673 molport
    The data in this table is sourced from UniChem at EBI.