Dataset

Isoprothiolane

This MassBank record with Accession MSBNK-Eawag-EQ01127709 contains the MS2 mass spectrum of Isoprothiolane with the InChIkey UFHLMYOGRXOCSL-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C12H18O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h7-8H,5-6H2,1-4H3
SMILES CC(C)OC(=O)C(=C1SCCS1)C(=O)OC(C)C
InChI Key UFHLMYOGRXOCSL-UHFFFAOYSA-N
Molecular Formula C12H18O4S2
Exact Mass 290.065 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-EQ01127709
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T14:28:05.900725
MetadataModified 2025-02-09T09:54:10.255238
MetadataPublished 2023-04-27
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
HMDB0031779 Human Metabolome Database
20209337 NMRShiftDB
35876001 eMolecules
PD075182 ProbesDrugs
88HCS898G6 FDA SRS
14824840 PubChem: Thomson Pharma
SCHEMBL71267 SureChEMBL
50512-35-1 ACToR
ZINC000001532162 ZINC
HY-B1858 MedChemExpress
FAXQOL CCDC
J3.513K Nikkaji
DTXSID8058110 EPA CompTox Dashboard
39681 PubChem
CB8119935 ChemicalBook
CHEMBL35280 ChEMBL
6047 ChEBI
C11111 KEGG Ligand
The data in this table is sourced from UniChem at EBI.