Dataset

4,6-dinitro-o-cresol; LC-ESI-QFT; MS2; CE: 90; R=35000; [M-H]-

This MassBank record with Accession MSBNK-Eawag-EQ312056 contains the MS2 mass spectrum of 4,6-dinitro-o-cresol with the InChIkey ZXVONLUNISGICL-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3
SMILES [O-][N+](=O)c1cc([N+]([O-])=O)cc(c1O)C
InChI Key ZXVONLUNISGICL-UHFFFAOYSA-N
Molecular Formula C7H6N2O5
Exact Mass 198.028 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-Eawag-EQ312056
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MetadataPublished 2015-08-25
Related Molecule
  • 2-methyl-4,6-dinitrophenol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:39349 chebi
    CHEMBL419564 chembl
    20734 surechembl
    29430312 surechembl
    10800 pubchem
    1604ZJR09T fdasrs
    PD216911 probes_and_drugs
    136155 brenda
    HMDB0245221 hmdb
    The data in this table is sourced from UniChem at EBI.