Dataset

Chlorfluazuron; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]-

This MassBank record with Accession MSBNK-Eawag-EQ01121554 contains the MS2 mass spectrum of Chlorfluazuron with the InChIkey UISUNVFOGSJSKD-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C20H9Cl3F5N3O3/c21-10-5-9(30-19(33)31-17(32)15-13(24)2-1-3-14(15)25)6-11(22)16(10)34-18-12(23)4-8(7-29-18)20(26,27)28/h1-7H,(H2,30,31,32,33)
SMILES C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2)Cl)OC3=C(C=C(C=N3)C(F)(F)F)Cl)Cl)F
InChI Key UISUNVFOGSJSKD-UHFFFAOYSA-N
Molecular Formula C20H9Cl3F5N3O3
Exact Mass 538.963 g/mol

Data and Resources

Metadata Information

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DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EQ01121554
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MetadataPublished 2023-04-27
Related Molecule
  • N-[[3,5-dichloro-4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]carbamoyl]-2,6-difluorobenzamide
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CB6749358 ChemicalBook
    ZINC000002516838 ZINC
    20208886 NMRShiftDB
    CHEMBL2251411 ChEMBL
    SCHEMBL44257 SureChEMBL
    91708 PubChem
    15334547 PubChem: Thomson Pharma
    71422-67-8 ACToR
    Q42JG8449K FDA SRS
    501284 eMolecules
    J120.379G Nikkaji
    TOTBIP CCDC
    DTXSID5041772 EPA CompTox Dashboard
    39370 ChEBI
    C18426 KEGG Ligand
    The data in this table is sourced from UniChem at EBI.