Dataset

3,4-dichloroaniline; LC-ESI-QTOF; MS2; HILIC; CE: 10 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU400407 contains the MS2 mass spectrum of 3,4-dichloroaniline with the InChIkey SDYWXFYBZPNOFX-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C6H5Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2
SMILES c1cc(c(cc1N)Cl)Cl
InChI Key SDYWXFYBZPNOFX-UHFFFAOYSA-N
Molecular Formula C6H5Cl2N
Exact Mass 160.980 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-AU400407
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Maintainer
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MetadataPublished 2016-02-26
Related Molecule
  • 3,4-dichloroaniline
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    14772448 PubChem: Thomson Pharma
    SCHEMBL203854 SureChEMBL
    95-76-1 ACToR
    20KR9WJ4NS FDA SRS
    7257 PubChem
    500415 eMolecules
    MCULE-2781338077 Mcule
    10006137 NMRShiftDB
    16767 Rhea
    CB5696598 ChemicalBook
    4204 Brenda
    58034 Brenda
    C02791 KEGG Ligand
    CHEMBL1319813 ChEMBL
    16767 ChEBI
    LV5 PDBe
    WEMDOH CCDC
    HMDB0246025 Human Metabolome Database
    J43.172I Nikkaji
    ZINC000000157572 ZINC
    DTXSID7021815 EPA CompTox Dashboard
    The data in this table is sourced from UniChem at EBI.