Dataset

Thiazopyr; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EQ00305204 contains the MS2 mass spectrum of Thiazopyr with the InChIkey YIJZJEYQBAAWRJ-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C16H17F5N2O2S/c1-7(2)6-8-9(15(24)25-3)11(13(17)18)23-12(16(19,20)21)10(8)14-22-4-5-26-14/h7,13H,4-6H2,1-3H3
SMILES COC(=O)C1=C(CC(C)C)C(C2=NCCS2)=C(N=C1C(F)F)C(F)(F)F
InChI Key YIJZJEYQBAAWRJ-UHFFFAOYSA-N
Molecular Formula C16H17F5N2O2S
Exact Mass 396.093 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-EQ00305204
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MetadataPublished 2024-06-14
Related Molecule
  • methyl 2-(difluoromethyl)-5-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL1886222 ChEMBL
    166573 ChEBI
    J598.243J Nikkaji
    DTXSID1032488 EPA CompTox Dashboard
    91776 PubChem
    AEQ9R142XI FDA SRS
    117718-60-2 ACToR
    147172-37-0 ACToR
    16185893 PubChem: Thomson Pharma
    SCHEMBL53467 SureChEMBL
    ZINC000002570864 ZINC
    The data in this table is sourced from UniChem at EBI.