Dataset

Thiobispropanoic acid

This MassBank record with Accession MSBNK-RIKEN-PR310802 contains the MS2 mass spectrum of Thiobispropanoic acid with the InChIkey ODJQKYXPKWQWNK-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C6H10O4S/c7-5(8)1-3-11-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)
SMILES	O=C(O)CCSCCC(=O)O
InChI Key	ODJQKYXPKWQWNK-UHFFFAOYSA-N
Molecular Formula	C6H10O4S
Exact Mass	178.207 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR310802
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T20:05:19.026899
MetadataModified	2025-02-09T18:31:34.259358
MetadataPublished	2019-03-28

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
15120580	PubChem: Thomson Pharma
111-17-1	ACToR
8096	PubChem
3BBK323ED8	FDA SRS
510563	eMolecules
20097647	NMRShiftDB
MCULE-1300073378	Mcule
SCHEMBL28696	SureChEMBL
CB3770964	ChemicalBook
HMDB0031162	Human Metabolome Database
151007	Brenda
ZINC000001586443	ZINC
DTXSID8044200	EPA CompTox Dashboard
247453	Brenda
247451	Brenda
165380	ChEBI
THIODIPROPIONIC ACID	rxnorm
ZZZPZE	CCDC
J38.156J	Nikkaji
CHEMBL1569439	ChEMBL
The data in this table is sourced from UniChem at EBI.