Dataset

2-Thiophenecarboxylic acid

This MassBank record with Accession MSBNK-Fiocruz-FIO00390 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-FIO00390
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T16:38:46.194342
MetadataModified	2024-01-11T16:38:46.360365
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

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