Dataset

Thiophanate-methyl; LC-ESI-QTOF; MS2; CE: Ramp 22.5-33.7 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU262006 contains the MS2 mass spectrum of Thiophanate-methyl with the InChIkey QGHREAKMXXNCOA-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C12H14N4O4S2/c1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2/h3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22)
SMILES COC(=O)NC(=S)NC1=CC=CC=C1NC(=S)NC(=O)OC
InChI Key QGHREAKMXXNCOA-UHFFFAOYSA-N
Molecular Formula C12H14N4O4S2
Exact Mass 342.046 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-Athens_Univ-AU262006
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MetadataPublished 2019-05-30
Related Molecule
  • N'-methoxycarbonyl-N-[2-[(N-methoxycarbonyl-C-sulfanylcarbonimidoyl)amino]phenyl]carbamimidothioic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:35014 chebi
    CHEMBL487187 chembl
    22261863 surechembl
    29422247 surechembl
    41622 surechembl
    3032791 pubchem
    K4N81R84L8 fdasrs
    PD000783 probes_and_drugs
    OHADAD CCDC
    HMDB0259025 hmdb
    The data in this table is sourced from UniChem at EBI.