Dataset

3-Thiophenecarboxylic acid

This MassBank record with Accession MSBNK-Fiocruz-FIO00391 contains the MS2 mass spectrum of 3-Thiophenecarboxylic acid with the InChIkey YNVOMSDITJMNET-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C5H4O2S/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)
SMILES	OC(=O)c(c1)csc1
InChI Key	YNVOMSDITJMNET-UHFFFAOYSA-N
Molecular Formula	C5H4O2S
Exact Mass	127.993 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00391
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T16:35:08.203106
MetadataModified	2024-01-11T16:35:08.387180
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
CHEMBL164585	ChEMBL
THIPAC	CCDC
249726	Brenda
J4.287K	Nikkaji
ZINC000000158755	ZINC
DTXSID40236745	EPA CompTox Dashboard
50074328	BindingDB
SCHEMBL152166	SureChEMBL
20208214	NMRShiftDB
6918	PubChem
MCULE-7934636767	Mcule
491595	eMolecules
6V3012Q6BE	FDA SRS
15321336	PubChem: Thomson Pharma
88-13-1	ACToR
259278	Brenda
TX0	PDBe
CB6141040	ChemicalBook
97229	Brenda
The data in this table is sourced from UniChem at EBI.