Dataset

3-Thiophenecarboxylic acid; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV

This MassBank record with Accession MSBNK-Fiocruz-FIO00394 contains the MS2 mass spectrum of 3-Thiophenecarboxylic acid with the InChIkey YNVOMSDITJMNET-UHFFFAOYSA-N.

Chemical Information

molecular Image
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

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
MetadataPublished 2016-01-19
Related Molecule
  • thiophene-3-carboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL164585 ChEMBL
    DTXSID40236745 EPA CompTox Dashboard
    ZINC000000158755 ZINC
    50074328 BindingDB
    249726 Brenda
    THIPAC CCDC
    J4.287K Nikkaji
    TX0 PDBe
    259278 Brenda
    15321336 PubChem: Thomson Pharma
    88-13-1 ACToR
    6V3012Q6BE FDA SRS
    491595 eMolecules
    CB6141040 ChemicalBook
    97229 Brenda
    20208214 NMRShiftDB
    SCHEMBL152166 SureChEMBL
    6918 PubChem
    MCULE-7934636767 Mcule
    The data in this table is sourced from UniChem at EBI.