Dataset

Pyridate

This MassBank record with Accession MSBNK-Eawag-EQ00320801 contains the MS2 mass spectrum of Pyridate with the InChIkey JTZCTMAVMHRNTR-UHFFFAOYSA-N.

Chemical Info

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-EQ00320801
Version
Author
Maintainer
Language
MetadataCreated 2025-02-09T10:02:20.863036
MetadataModified 2025-02-09T10:02:21.029863
MetadataPublished 2024-06-14
Related Molecule
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.