Dataset

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

This MassBank record with Accession MSBNK-Eawag-EQ01134954 contains the MS2 mass spectrum of Dicloran with the InChIkey BIXZHMJUSMUDOQ-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2
SMILES C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-]
InChI Key BIXZHMJUSMUDOQ-UHFFFAOYSA-N
Molecular Formula C6H4Cl2N2O2
Exact Mass 205.965 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-EQ01134954
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MetadataPublished 2023-04-27
Related Molecule
  • 2,6-dichloro-4-nitroaniline
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    15195660 PubChem: Thomson Pharma
    7430 PubChem
    F0BE9UC5J7 FDA SRS
    SCHEMBL229362 SureChEMBL
    81859-29-2 ACToR
    99-30-9 ACToR
    58916-70-4 ACToR
    27864 ChEBI
    500729 eMolecules
    ZINC000003860353 ZINC
    CB9854765 ChemicalBook
    20044837 NMRShiftDB
    MCULE-6716999854 Mcule
    C11000 KEGG Ligand
    CHEMBL504381 ChEMBL
    DICLORAN rxnorm
    HMDB0245510 Human Metabolome Database
    DTXSID2020426 EPA CompTox Dashboard
    The data in this table is sourced from UniChem at EBI.