Dataset

4-Desmethyltrimethoprim

This MassBank record with Accession MSBNK-Eawag-EQ01154408 contains the MS2 mass spectrum of 4-Desmethyltrimethoprim with the InChIkey HPOCGNHBIFZCAN-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C13H16N4O3/c1-19-9-4-7(5-10(20-2)11(9)18)3-8-6-16-13(15)17-12(8)14/h4-6,18H,3H2,1-2H3,(H4,14,15,16,17)
SMILES COC1=CC(=CC(=C1O)OC)CC2=CN=C(N=C2N)N
InChI Key HPOCGNHBIFZCAN-UHFFFAOYSA-N
Molecular Formula C13H16N4O3
Exact Mass 276.122 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-EQ01154408
Version
Author
Maintainer
Language
MetadataCreated 2025-02-09T09:46:49.258105
MetadataModified 2025-02-09T09:46:49.457093
MetadataPublished 2024-05-08
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
15442346 PubChem: Thomson Pharma
SCHEMBL248638 SureChEMBL
10423570 PubChem
ZINC000013760474 ZINC
DTXSID90877223 EPA CompTox Dashboard
CHEMBL1181 ChEMBL
N775B87UF5 FDA SRS
50404462 BindingDB
J516.948H Nikkaji
The data in this table is sourced from UniChem at EBI.