Dataset

2-Amido-3,5,6-trichloro-4-cyanobenzenesulfonic acid; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M-H]-

This MassBank record with Accession MSBNK-Athens_Univ-AU232959 contains the MS2 mass spectrum of 2-Amido-3,5,6-trichloro-4-cyanobenzenesulfonic acid with the InChIkey JNMMKKYUIIQPDG-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C8H3Cl3N2O4S/c9-4-2(1-12)5(10)6(11)7(18(15,16)17)3(4)8(13)14/h(H2,13,14)(H,15,16,17)
SMILES NC(=O)C1=C(C(Cl)=C(Cl)C(C#N)=C1Cl)S(O)(=O)=O
InChI Key JNMMKKYUIIQPDG-UHFFFAOYSA-N
Molecular Formula C8H3Cl3N2O4S
Exact Mass 327.888 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-AU232959
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Maintainer
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MetadataPublished 2019-03-28
Related Molecule
  • 2-carbamoyl-3,5,6-trichloro-4-cyanobenzenesulfonic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    138402812 pubchem
    The data in this table is sourced from UniChem at EBI.