Dataset

3,3`-Dinitrobisphenol A; LC-ESI-QTOF; MS2; 80 V

This MassBank record with Accession MSBNK-BAFG-CSL23111010756 contains the MS2 mass spectrum of 3,3`-Dinitrobisphenol A with the InChIkey LISYARSNTHASDG-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C15H14N2O6/c1-15(2,9-3-5-13(18)11(7-9)16(20)21)10-4-6-14(19)12(8-10)17(22)23/h3-8,18-19H,1-2H3
SMILES CC(C1=CC=C(O)C([N+]([O-])=O)=C1)(C2=CC([N+]([O-])=O)=C(O)C=C2)C
InChI Key LISYARSNTHASDG-UHFFFAOYSA-N
Molecular Formula C15H14N2O6
Exact Mass 318.085 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BAFG-CSL23111010756
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Maintainer
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MetadataPublished 2023-11-10
Related Molecule
  • 4-[2-(4-hydroxy-3-nitrophenyl)propan-2-yl]-2-nitrophenol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    SCHEMBL69884 SureChEMBL
    5329-21-5 ACToR
    15951821 PubChem: Thomson Pharma
    1076329 eMolecules
    MCULE-5864073734 Mcule
    219958 PubChem
    CHEMBL1704162 ChEMBL
    SUB3DJ24JL FDA SRS
    AZONIN CCDC
    DTXSID40277355 EPA CompTox Dashboard
    ZINC000001577071 ZINC
    The data in this table is sourced from UniChem at EBI.