Dataset

Flocoumafen

This MassBank record with Accession MSBNK-Eawag-EQ01094301 contains the MS2 mass spectrum of Flocoumafen with the InChIkey KKBGNYHHEIAGOH-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C33H25F3O4/c34-33(35,36)24-13-9-20(10-14-24)19-39-25-15-11-21(12-16-25)23-17-22-5-1-2-6-26(22)28(18-23)30-31(37)27-7-3-4-8-29(27)40-32(30)38/h1-16,23,28,37H,17-19H2
SMILES C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)OCC6=CC=C(C=C6)C(F)(F)F
InChI Key KKBGNYHHEIAGOH-UHFFFAOYSA-N
Molecular Formula C33H25F3O4
Exact Mass 542.170 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-EQ01094301
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T13:24:41.985242
MetadataModified 2025-02-09T09:46:25.353915
MetadataPublished 2023-06-16
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
54698175 PubChem
CHEMBL5414517 ChEMBL
HMDB0252308 Human Metabolome Database
J248.024G Nikkaji
81894 ChEBI
DTXSID1058212 EPA CompTox Dashboard
C18696 KEGG Ligand
152161101 PubChem: Thomson Pharma
90035-08-8 ACToR
10446388 eMolecules
SCHEMBL53492 SureChEMBL
CB6671271 ChemicalBook
The data in this table is sourced from UniChem at EBI.