Dataset

Thiophanate; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]-

This MassBank record with Accession MSBNK-Eawag-EQ01131659 contains the MS2 mass spectrum of Thiophanate with the InChIkey YFNCATAIYKQPOO-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C14H18N4O4S2/c1-3-21-13(19)17-11(23)15-9-7-5-6-8-10(9)16-12(24)18-14(20)22-4-2/h5-8H,3-4H2,1-2H3,(H2,15,17,19,23)(H2,16,18,20,24)
SMILES CCOC(=O)NC(=S)NC1=CC=CC=C1NC(=S)NC(=O)OCC
InChI Key YFNCATAIYKQPOO-UHFFFAOYSA-N
Molecular Formula C14H18N4O4S2
Exact Mass 370.077 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EQ01131659
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MetadataPublished 2023-04-27
Related Molecule
  • N'-ethoxycarbonyl-N-[2-[(N-ethoxycarbonyl-C-sulfanylcarbonimidoyl)amino]phenyl]carbamimidothioic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:82060 chebi
    CHEMBL2103777 chembl
    20842 surechembl
    29398343 surechembl
    3032792 pubchem
    5Q0Y96D5I8 fdasrs
    PD202862 probes_and_drugs
    ETEDOX CCDC
    HMDB0259024 hmdb
    Molport-002-327-390 molport
    The data in this table is sourced from UniChem at EBI.