CID 7443

3,4-dichloronitrobenzene

Structural Information

Molecular Formula
C6H3Cl2NO2
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])Cl)Cl
InChI
InChI=1S/C6H3Cl2NO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H
InChIKey
NTBYINQTYWZXLH-UHFFFAOYSA-N
Compound name
1,2-dichloro-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

110
References

2199
Patents

190.95409 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.961366 133.0
[M+Na]+ 213.943308 142.8
[M-H]- 189.946814 136.2
[M+NH4]+ 208.987913 153.2
[M+K]+ 229.917248 135.0
[M+H-H2O]+ 173.951350 134.5
[M+HCOO]- 235.952291 149.9
[M+CH3COO]- 249.967941 174.7
[M+Na-2H]- 211.928756 140.4
[M]+ 190.95354142 134.6
[M]- 190.95463858 134.6
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

patents stripe