Dataset

2-Benzothiazolsulfonic acid; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M-H]-

This MassBank record with Accession MSBNK-UFZ-UF420952 contains the MS2 mass spectrum of 2-Benzothiazolsulfonic acid with the InChIkey ZCXGMSGCBDSEOY-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C7H5NO3S2/c9-13(10,11)7-8-5-3-1-2-4-6(5)12-7/h1-4H,(H,9,10,11)
SMILES O=S(=O)(O)c1nc2ccccc2s1
InChI Key ZCXGMSGCBDSEOY-UHFFFAOYSA-N
Molecular Formula C7H5NO3S2
Exact Mass 214.971 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-UFZ-UF420952
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MetadataPublished 2017-01-05
Related Molecule
  • 1,3-benzothiazole-2-sulfonic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:190965 chebi
    CHEMBL4787785 chembl
    31463118 surechembl
    329578 surechembl
    168477882 pubchem
    30647 pubchem
    Molport-000-893-820 molport
    The data in this table is sourced from UniChem at EBI.