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

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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
    SCHEMBL53240 SureChEMBL
    ZINC000002555391 ZINC
    CB5131848 ChemicalBook
    509497 eMolecules
    41463 PubChem
    24906756 PubChem: Thomson Pharma
    55512-33-9 ACToR
    C18803 KEGG Ligand
    J14.345F Nikkaji
    HMDB0256961 Human Metabolome Database
    CHEMBL3186929 ChEMBL
    81971 ChEBI
    DTXSID2032639 EPA CompTox Dashboard
    JQH131LU0A FDA SRS
    The data in this table is sourced from UniChem at EBI.