Dataset

Chlorotoluron; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M-H]-

This MassBank record with Accession MSBNK-Athens_Univ-AU231457 contains the MS2 mass spectrum of Chlorotoluron with the InChIkey JXCGFZXSOMJFOA-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)
SMILES CN(C)C(=O)NC1=CC(Cl)=C(C)C=C1
InChI Key JXCGFZXSOMJFOA-UHFFFAOYSA-N
Molecular Formula C10H13ClN2O
Exact Mass 212.072 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU231457
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MetadataPublished 2019-03-28
Related Molecule
  • 3-(3-chloro-4-methylphenyl)-1,1-dimethylurea
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    27375 PubChem
    11111-56-1 ACToR
    SCHEMBL64782 SureChEMBL
    14993823 PubChem: Thomson Pharma
    SUW8L8G38A FDA SRS
    15545-48-9 ACToR
    PD077262 ProbesDrugs
    509668 eMolecules
    MCULE-1933405986 Mcule
    9527 Brenda
    WOGZUN CCDC
    81981 ChEBI
    J2.742A Nikkaji
    HY-B2023 MedChemExpress
    81981 Rhea
    ZINC000000069747 ZINC
    DTXSID8052853 EPA CompTox Dashboard
    CB9406692 ChemicalBook
    C18817 KEGG Ligand
    CHEMBL1900581 ChEMBL
    The data in this table is sourced from UniChem at EBI.