Dataset

4-Chloroaniline; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EQ00433302 contains the MS2 mass spectrum of 4-Chloroaniline with the InChIkey QSNSCYSYFYORTR-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2
SMILES NC1=CC=C(Cl)C=C1
InChI Key QSNSCYSYFYORTR-UHFFFAOYSA-N
Molecular Formula C6H6ClN
Exact Mass 127.019 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-EQ00433302
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Maintainer
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MetadataPublished 2024-06-14
Related Molecule
  • 4-chloroaniline
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CB8147309 ChemicalBook
    3602 Brenda
    104981 Brenda
    106955 Brenda
    20331 ChEBI
    MCULE-6515849225 Mcule
    7812 PubChem
    10005685 NMRShiftDB
    Z553SGH315 FDA SRS
    14891497 PubChem: Thomson Pharma
    SCHEMBL27544 SureChEMBL
    106-47-8 ACToR
    490444 eMolecules
    DTXSID9020295 EPA CompTox Dashboard
    ZINC000000403225 ZINC
    CLANIC CCDC
    J4.034G Nikkaji
    HMDB0246391 Human Metabolome Database
    50235880 BindingDB
    C14450 KEGG Ligand
    CHEMBL15888 ChEMBL
    The data in this table is sourced from UniChem at EBI.