Dataset

4-Acetamidobenzoic acid; LC-ESI-QTOF; MS2; 50 V

This MassBank record with Accession MSBNK-BAFG-CSL23111016924 contains the MS2 mass spectrum of 4-Acetamidobenzoic acid with the InChIkey QCXJEYYXVJIFCE-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)
SMILES CC(=O)NC1=CC=C(C=C1)C(=O)O
InChI Key QCXJEYYXVJIFCE-UHFFFAOYSA-N
Molecular Formula C9H9NO3
Exact Mass 179.058 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BAFG-CSL23111016924
Version
Author
Maintainer
Language
MetadataPublished 2023-11-10
Related Molecule
  • 4-acetamidobenzoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    TYZ PDBe
    CHEMBL112687 ChEMBL
    DB04500 DrugBank
    ACEDOBEN clinicaltrials
    DTXSID5024392 EPA CompTox Dashboard
    DIXFAR CCDC
    J95.026B Nikkaji
    HMDB0246328 Human Metabolome Database
    ZINC000000000226 ZINC
    50855 Brenda
    23422 Brenda
    110248 Brenda
    239165 BindingDB
    211686 Brenda
    CB9465840 ChemicalBook
    126681 Brenda
    145758 Brenda
    68522 Brenda
    MCULE-9560339064 Mcule
    20036237 NMRShiftDB
    556-08-1 ACToR
    SCHEMBL24320 SureChEMBL
    46171 ChEBI
    15091593 PubChem: Thomson Pharma
    04Z20NMK31 FDA SRS
    19266 PubChem
    PD001129 ProbesDrugs
    474340 eMolecules
    The data in this table is sourced from UniChem at EBI.