Dataset

2-Thiophenecarboxylic acid

This MassBank record with Accession MSBNK-Fiocruz-FIO00389 contains the MS2 mass spectrum of 2-Thiophenecarboxylic acid with the InChIkey QERYCTSHXKAMIS-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)
SMILES	OC(=O)c(c1)scc1
InChI Key	QERYCTSHXKAMIS-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-FIO00389
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T16:36:32.865960
MetadataModified	2025-02-09T13:01:10.070741
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
CHEMBL1222314	ChEMBL
C21	PDBe
532379	eMolecules
HMDB0259027	Human Metabolome Database
TPENAC	CCDC
DTXSID2060177	EPA CompTox Dashboard
J25.404E	Nikkaji
ZINC000000157468	ZINC
50324678	BindingDB
MCULE-4461858345	Mcule
3FD00JX53J	FDA SRS
134090	Brenda
CB1778926	ChemicalBook
91195	Brenda
45132	Brenda
97228	Brenda
14793755	PubChem: Thomson Pharma
10700	PubChem
SCHEMBL83000	SureChEMBL
527-72-0	ACToR
71241	ChEBI
The data in this table is sourced from UniChem at EBI.