CID 243305

22532-87-2

Structural Information

Molecular Formula

C₁₂H₆Cl₂N₂O₅

SMILES

C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])OC2=CC(=C(C=C2)Cl)Cl

InChI

InChI=1S/C12H6Cl2N2O5/c13-9-3-2-8(6-10(9)14)21-12-4-1-7(15(17)18)5-11(12)16(19)20/h1-6H

InChIKey

MWWQAKDVCAXEIB-UHFFFAOYSA-N

Compound name

1-(3,4-dichlorophenoxy)-2,4-dinitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 327.96536 Da
Monoisotopic Mass: 4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	328.97264	171.7
[M+Na]+	350.95458	178.5
[M-H]-	326.95808	177.2
[M+NH4]+	345.99918	184.3
[M+K]+	366.92852	166.6
[M+H-H2O]+	310.96262	174.8
[M+HCOO]-	372.96356	188.1
[M+CH3COO]-	386.97921	194.9
[M+Na-2H]-	348.94003	177.7
[M]+	327.96481	173.7
[M]-	327.96591	173.7

Literature stripe

literature stripe

Patent stripe

patents stripe