Dataset

Triclocarban; LC-ESI-Q; MS; NEG; 45 V

This MassBank record with Accession MSBNK-Waters-WA002353 contains the MS mass spectrum of Triclocarban with the InChIkey ICUTUKXCWQYESQ-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)
SMILES Clc(c2)ccc(c2)NC(=O)Nc(c1)cc(Cl)c(Cl)c1
InChI Key ICUTUKXCWQYESQ-UHFFFAOYSA-N
Molecular Formula C13H9Cl3N2O
Exact Mass 313.978 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA002353
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MetadataPublished 2016-01-19
Related Molecule
  • 1-(4-chlorophenyl)-3-(3,4-dichlorophenyl)urea
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB11155 drugbank
    CHEBI:48347 chebi
    9EG rcsb_pdb
    CHEMBL1076347 chembl
    27313500 surechembl
    68658 surechembl
    7547 pubchem
    9EG pdbe
    PD014559 probes_and_drugs
    YEHHUQ CCDC
    151356 brenda
    40316 brenda
    BGG1Y1ED0Y fdasrs
    HMDB0240702 hmdb
    DTXSID4026214 comptox
    Molport-001-012-487 molport
    3630 drugcentral
    25730 bindingdb
    The data in this table is sourced from UniChem at EBI.