Dataset

3-Thiophenecarboxylic acid

This MassBank record with Accession MSBNK-Fiocruz-FIO00394 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-FIO00394
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T16:41:30.652469
MetadataModified	2024-01-11T16:41:30.834217
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

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