Dataset

Tolfenpyrad; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU387304 contains the MS2 mass spectrum of Tolfenpyrad with the InChIkey WPALTCMYPARVNV-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H22ClN3O2/c1-4-18-19(22)20(25(3)24-18)21(26)23-13-15-7-11-17(12-8-15)27-16-9-5-14(2)6-10-16/h5-12H,4,13H2,1-3H3,(H,23,26)
SMILES CCC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)OC3=CC=C(C=C3)C)C
InChI Key WPALTCMYPARVNV-UHFFFAOYSA-N
Molecular Formula C21H22ClN3O2
Exact Mass 383.140 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-AU387304
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MetadataPublished 2016-02-22
Related Molecule
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    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    15099192 PubChem: Thomson Pharma
    OHA74571QT FDA SRS
    129558-76-5 ACToR
    PD012344 ProbesDrugs
    CB0381194 ChemicalBook
    ZINC000034229401 ZINC
    CHEMBL2229099 ChEMBL
    10110536 PubChem
    SCHEMBL26416 SureChEMBL
    J1.215.839D Nikkaji
    HY-17516 MedChemExpress
    DTXSID6057952 EPA CompTox Dashboard
    C18491 KEGG Ligand
    38628 ChEBI
    The data in this table is sourced from UniChem at EBI.