Dataset

Acibenzolar-S-methyl; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 10 V

This MassBank record with Accession MSBNK-MSSJ-MSJ02752 contains the MS2 mass spectrum of Acibenzolar-S-methyl with the InChIkey UELITFHSCLAHKR-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3
SMILES CSC(=O)C1=C2C(=CC=C1)N=NS2
InChI Key UELITFHSCLAHKR-UHFFFAOYSA-N
Molecular Formula C8H6N2OS2
Exact Mass 209.992 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-MSSJ-MSJ02752
Version
Author
Maintainer
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MetadataPublished 2023-10-22
Related Molecule
  • S-methyl 1,2,3-benzothiadiazole-7-carbothioate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:73178 chebi
    CHEMBL425055 chembl
    29359506 surechembl
    50864 surechembl
    86412 pubchem
    BCW6119347 fdasrs
    PD085582 probes_and_drugs
    RUVMUT CCDC
    12088 brenda
    135353 brenda
    139474 brenda
    163595 brenda
    Molport-046-426-404 molport
    The data in this table is sourced from UniChem at EBI.