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

0
Patents

327.96536 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.