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 2024-01-11T09:42:40.958830
MetadataPublished 2015-12-08
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL1886718 ChEMBL
511218 eMolecules
86429 PubChem
16208633 PubChem: Thomson Pharma
142459-58-3 ACToR
SCHEMBL116467 SureChEMBL
OL44PP5145 FDA SRS
81920 ChEBI
J658.585J Nikkaji
HMDB0252330 Human Metabolome Database
169905 Brenda
C18731 KEGG Ligand
CB1308419 ChemicalBook
DTXSID2032552 EPA CompTox Dashboard
ZINC000002383330 ZINC
The data in this table is sourced from UniChem at EBI.