Dataset

Benzisothiazolone (BIT); LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EA030111 contains the MS2 mass spectrum of Benzisothiazolone (BIT) with the InChIkey DMSMPAJRVJJAGA-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)
SMILES c12c(cccc2)s[nH]c1=O
InChI Key DMSMPAJRVJJAGA-UHFFFAOYSA-N
Molecular Formula C7H5NOS
Exact Mass 151.009 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-Eawag-EA030111
Version
Author
Maintainer
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MetadataPublished 2014-01-14
Related Molecule
  • 1,2-benzothiazol-3-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:167099 chebi
    CHEMBL297304 chembl
    26078 surechembl
    29356731 surechembl
    911402 surechembl
    17520 pubchem
    PD168615 probes_and_drugs
    BZITHO CCDC
    147375 brenda
    201997 brenda
    272737 brenda
    HRA0F1A4R3 fdasrs
    HMDB0034413 hmdb
    Molport-000-002-044 molport
    Molport-023-219-636 molport
    46658 bindingdb
    The data in this table is sourced from UniChem at EBI.