Dataset

1,2-Benzisothiazol-3(2H)-one; LC-ESI-QTOF; MS2; 30 V

This MassBank record with Accession MSBNK-BAFG-CSL23111015872 contains the MS2 mass spectrum of 1,2-Benzisothiazol-3(2H)-one 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 C1=CC=C2C(=C1)C(=O)NS2
InChI Key DMSMPAJRVJJAGA-UHFFFAOYSA-N
Molecular Formula C7H5NOS
Exact Mass 151.009 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BAFG-CSL23111015872
Version
Author
Maintainer
Language
MetadataPublished 2023-11-10
Related Molecule
  • 1,2-benzothiazol-3-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    167099 ChEBI
    CHEMBL297304 ChEMBL
    1,2-BENZISOTHIAZOLINE-3-ONE rxnorm
    DTXSID5032523 EPA CompTox Dashboard
    46658 BindingDB
    J7.640F Nikkaji
    BZITHO CCDC
    10023846 NMRShiftDB
    17520 PubChem
    15219248 PubChem: Thomson Pharma
    HRA0F1A4R3 FDA SRS
    SCHEMBL26078 SureChEMBL
    101964-01-6 ACToR
    521541 eMolecules
    30424246 eMolecules
    CB1496512 ChemicalBook
    201997 Brenda
    147375 Brenda
    ZINC000002581983 ZINC
    HMDB0034413 Human Metabolome Database
    MCULE-3257757873 Mcule
    The data in this table is sourced from UniChem at EBI.