Dataset

Pyridate; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EQ00320806 contains the MS2 mass spectrum of Pyridate with the InChIkey JTZCTMAVMHRNTR-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C19H23ClN2O2S/c1-2-3-4-5-6-10-13-25-19(23)24-16-14-17(20)21-22-18(16)15-11-8-7-9-12-15/h7-9,11-12,14H,2-6,10,13H2,1H3
SMILES CCCCCCCCSC(=O)OC1=CC(Cl)=NN=C1C1=CC=CC=C1
InChI Key JTZCTMAVMHRNTR-UHFFFAOYSA-N
Molecular Formula C19H23ClN2O2S
Exact Mass 378.117 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-EQ00320806
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MetadataPublished 2024-06-14
Related Molecule
  • (6-chloro-3-phenylpyridazin-4-yl) octylsulfanylformate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:81971 chebi
    CHEMBL3186929 chembl
    30750987 surechembl
    53240 surechembl
    41463 pubchem
    JQH131LU0A fdasrs
    HMDB0256961 hmdb
    Molport-003-933-305 molport
    The data in this table is sourced from UniChem at EBI.