Dataset

Thiophanate

This MassBank record with Accession MSBNK-Eawag-EQ01131601 contains the MS2 mass spectrum of Thiophanate with the InChIkey YFNCATAIYKQPOO-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C14H18N4O4S2/c1-3-21-13(19)17-11(23)15-9-7-5-6-8-10(9)16-12(24)18-14(20)22-4-2/h5-8H,3-4H2,1-2H3,(H2,15,17,19,23)(H2,16,18,20,24)
SMILES CCOC(=O)NC(=S)NC1=CC=CC=C1NC(=S)NC(=O)OCC
InChI Key YFNCATAIYKQPOO-UHFFFAOYSA-N
Molecular Formula C14H18N4O4S2
Exact Mass 370.077 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-EQ01131601
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T13:24:06.957819
MetadataModified 2025-02-09T09:43:17.523356
MetadataPublished 2023-04-27
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
C18918 KEGG Ligand
ETEDOX CCDC
HMDB0259024 Human Metabolome Database
J20.160J Nikkaji
DTXSID3034531 EPA CompTox Dashboard
CB4687696 ChemicalBook
3032792 PubChem
82060 ChEBI
14779527 PubChem: Thomson Pharma
CHEMBL2103777 ChEMBL
23564-06-9 ACToR
5Q0Y96D5I8 FDA SRS
632441 eMolecules
ZINC000005316700 ZINC
SCHEMBL20842 SureChEMBL
MCULE-3243721818 Mcule
The data in this table is sourced from UniChem at EBI.