Dataset

Oxadiazone

This MassBank record with Accession MSBNK-Athens_Univ-AU262605 contains the MS2 mass spectrum of Oxadiazone with the InChIkey CHNUNORXWHYHNE-UHFFFAOYSA-N.

Chemical Info

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

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Metadata Information

Field	Value
DOI
License URL
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU262605
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:50:13.256170
MetadataModified	2024-01-11T09:50:13.408578
MetadataPublished	2019-05-30

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
C18496	KEGG Ligand
CHEMBL1080648	ChEMBL
498491	eMolecules
ZINC000005442490	ZINC
50359941	BindingDB
S6Z	PDBe
HY-B1880	MedChemExpress
81786	ChEBI
DTXSID3024239	EPA CompTox Dashboard
CB5152801	ChemicalBook
21751	Brenda
6960	Brenda
MEGPOE	CCDC
J1.867H	Nikkaji
20209259	NMRShiftDB
29732	PubChem
PD011986	ProbesDrugs
14778217	PubChem: Thomson Pharma
19666-30-9	ACToR
SCHEMBL38813	SureChEMBL
C6U0E0YTP6	FDA SRS
The data in this table is sourced from UniChem at EBI.