Dataset

Flufenacet

This MassBank record with Accession MSBNK-Athens_Univ-AU380004 contains the MS2 mass spectrum of Flufenacet with the InChIkey IANUJLZYFUDJIH-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3
SMILES CC(C)N(C(=O)COC1=NN=C(S1)C(F)(F)F)C1=CC=C(F)C=C1
InChI Key IANUJLZYFUDJIH-UHFFFAOYSA-N
Molecular Formula C14H13F4N3O2S
Exact Mass 363.066 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-Athens_Univ-AU380004
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:42:40.799548
MetadataModified 2025-02-08T18:59:28.710973
MetadataPublished 2015-12-08
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL1886718 ChEMBL
HMDB0252330 Human Metabolome Database
81920 ChEBI
J658.585J Nikkaji
DTXSID2032552 EPA CompTox Dashboard
C18731 KEGG Ligand
CB1308419 ChemicalBook
86429 PubChem
16208633 PubChem: Thomson Pharma
142459-58-3 ACToR
SCHEMBL116467 SureChEMBL
OL44PP5145 FDA SRS
511218 eMolecules
169905 Brenda
ZINC000002383330 ZINC
The data in this table is sourced from UniChem at EBI.