Dataset

Febuxostat

This MassBank record with Accession MSBNK-Eawag-EQ01100204 contains the MS2 mass spectrum of Febuxostat with the InChIkey BQSJTQLCZDPROO-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20)
SMILES CC1=C(SC(=N1)C2=CC(=C(C=C2)OCC(C)C)C#N)C(=O)O
InChI Key BQSJTQLCZDPROO-UHFFFAOYSA-N
Molecular Formula C16H16N2O3S
Exact Mass 316.088 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EQ01100204
Version
Author
Maintainer
Language
MetadataCreated 2025-02-09T09:43:27.105847
MetadataModified 2025-02-09T09:43:27.278375
MetadataPublished 2024-06-14
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
134018 PubChem
PD009360 ProbesDrugs
14899120 PubChem: Thomson Pharma
144060-53-7 ACToR
Febuxostat(Uloric) Selleck
LSM-3064 LINCS
6719182 eMolecules
SCHEMBL249339 SureChEMBL
MCULE-6974079178 Mcule
CB4841564 ChemicalBook
92458 Brenda
febuxostat DailyMed
CHEMBL1164729 ChEMBL
TEI PDBe
12014717 PubChem: Drugs of the Future
6817 Guide to Pharmacology
ZINC000000005423 ZINC
1137 DrugCentral
31596 ChEBI
DTXSID8048650 EPA CompTox Dashboard
50320491 BindingDB
DB04854 DrugBank
HMDB0252185 Human Metabolome Database
FEBUXOSTAT DailyMed
HIQQAB CCDC
FEBUXOSTAT rxnorm
ULORIC rxnorm
TMX-67 clinicaltrials
ULORIC clinicaltrials
FEBUXOSTAT clinicaltrials
ADENURIC clinicaltrials
HY-14268 MedChemExpress
J551.973J Nikkaji
101V0R1N2E FDA SRS
CB22508843 ChemicalBook
The data in this table is sourced from UniChem at EBI.