Dataset

Oxadiazone; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU262603 contains the MS2 mass spectrum of Oxadiazone with the InChIkey CHNUNORXWHYHNE-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C15H18Cl2N2O3/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5/h6-8H,1-5H3
SMILES CC(C)OC1=CC(N2N=C(OC2=O)C(C)(C)C)=C(Cl)C=C1Cl
InChI Key CHNUNORXWHYHNE-UHFFFAOYSA-N
Molecular Formula C15H18Cl2N2O3
Exact Mass 344.069 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-AU262603
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MetadataPublished 2019-05-30
Related Molecule
  • 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    MEGPOE CCDC
    HY-B1880 MedChemExpress
    J1.867H Nikkaji
    DTXSID3024239 EPA CompTox Dashboard
    81786 ChEBI
    50359941 BindingDB
    S6Z PDBe
    CHEMBL1080648 ChEMBL
    C18496 KEGG Ligand
    20209259 NMRShiftDB
    ZINC000005442490 ZINC
    CB5152801 ChemicalBook
    21751 Brenda
    6960 Brenda
    29732 PubChem
    PD011986 ProbesDrugs
    14778217 PubChem: Thomson Pharma
    19666-30-9 ACToR
    SCHEMBL38813 SureChEMBL
    C6U0E0YTP6 FDA SRS
    498491 eMolecules
    The data in this table is sourced from UniChem at EBI.