Dataset

4,6-Dinitro-O-cresol; LC-ESI-QTOF; MS2; 70 V

This MassBank record with Accession MSBNK-BAFG-CSL23111017716 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 CC1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-]
InChI Key ZXVONLUNISGICL-UHFFFAOYSA-N
Molecular Formula C7H6N2O5
Exact Mass 198.028 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BAFG-CSL23111017716
Version
Author
Maintainer
Language
MetadataPublished 2023-11-10
Related Molecule
  • 2-methyl-4,6-dinitrophenol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    37359-43-6 ACToR
    1604ZJR09T FDA SRS
    10800 PubChem
    15092109 PubChem: Thomson Pharma
    534-52-1 ACToR
    487591 eMolecules
    136155 Brenda
    ZINC000012405045 ZINC
    SCHEMBL20734 SureChEMBL
    MCULE-2404871763 Mcule
    CHEMBL419564 ChEMBL
    39349 ChEBI
    C18653 KEGG Ligand
    DTXSID1022053 EPA CompTox Dashboard
    HMDB0245221 Human Metabolome Database
    20045599 NMRShiftDB
    The data in this table is sourced from UniChem at EBI.