Dataset

Thiophanate-methyl; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU262003 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-AU262003
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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
    K4N81R84L8 FDA SRS
    CB7249734 ChemicalBook
    14827283 PubChem: Thomson Pharma
    SCHEMBL41622 SureChEMBL
    HY-B0842 MedChemExpress
    DTXSID1024338 EPA CompTox Dashboard
    OHADAD CCDC
    J3.471A Nikkaji
    HMDB0259025 Human Metabolome Database
    C14432 KEGG Ligand
    CHEMBL487187 ChEMBL
    510279 eMolecules
    3032791 PubChem
    35014 ChEBI
    23564-05-8 ACToR
    PD000783 ProbesDrugs
    ZINC000003872305 ZINC
    MCULE-7931010931 Mcule
    The data in this table is sourced from UniChem at EBI.