Dataset

2-Methyl-5-nitrobenzenesulfonic acid; ESI-QTOF; MS2; CE: 10; [M-H]-

This MassBank record with Accession MSBNK-EPA-ENTACT_AGILENT000435 contains the MS2 mass spectrum of 2-Methyl-5-nitrobenzenesulfonic acid with the InChIkey ZDTXQHVBLWYPHS-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C7H7NO5S/c1-5-2-3-6(8(9)10)4-7(5)14(11,12)13/h2-4H,1H3,(H,11,12,13)
SMILES CC1=CC=C(C=C1S(O)(=O)=O)[N+]([O-])=O
InChI Key ZDTXQHVBLWYPHS-UHFFFAOYSA-N
Molecular Formula C7H7NO5S
Exact Mass 217.004 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-EPA-ENTACT_AGILENT000435
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MetadataPublished 2023-05-02
Related Molecule
  • 2-methyl-5-nitrobenzenesulfonic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:67120 chebi
    CHEMBL3183957 chembl
    30165662 surechembl
    709336 surechembl
    8458 pubchem
    JBO1Z0PMOH fdasrs
    DTXSID4026975 comptox
    Molport-001-845-677 molport
    The data in this table is sourced from UniChem at EBI.