Dataset

2-Thiophenecarboxylic acid; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV

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

Chemical Information

molecular Image
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

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
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Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • thiophene-2-carboxylic acid
    • 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.