Dataset

Hexaflumuron

This MassBank record with Accession MSBNK-AGILENT-AG000005 contains the MS2 mass spectrum of Hexaflumuron with the InChIkey RGNPBRKPHBKNKX-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28)
SMILES O=C(NC(=O)NC1C=C(Cl)C(OC(F)(F)C(F)F)=C(Cl)C=1)C1C(F)=CC=CC=1F
InChI Key RGNPBRKPHBKNKX-UHFFFAOYSA-N
Molecular Formula C16H8Cl2F6N2O3
Exact Mass 459.982 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-AGILENT-AG000005
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:28:51.678195
MetadataModified 2024-01-11T09:28:51.864713
MetadataPublished 2023-02-17
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
SCHEMBL26793 SureChEMBL
HMDB0253130 Human Metabolome Database
J381.676A Nikkaji
91741 PubChem
14882518 PubChem: Thomson Pharma
4GW50R449T FDA SRS
86479-06-3 ACToR
PD057016 ProbesDrugs
CB5193224 ChemicalBook
ZINC000002383308 ZINC
DTXSID3032620 EPA CompTox Dashboard
HY-B1848 MedChemExpress
502870 eMolecules
39383 ChEBI
CHEMBL1892746 ChEMBL
C18861 KEGG Ligand
The data in this table is sourced from UniChem at EBI.