CID 11759

1,3-dichloro-2-nitrobenzene

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

1
References

361
Patents

190.95409 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.96137 133.0
[M+Na]+ 213.94331 142.8
[M-H]- 189.94681 136.2
[M+NH4]+ 208.98791 153.2
[M+K]+ 229.91725 135.0
[M+H-H2O]+ 173.95135 134.5
[M+HCOO]- 235.95229 149.9
[M+CH3COO]- 249.96794 174.7
[M+Na-2H]- 211.92876 140.4
[M]+ 190.95354 134.6
[M]- 190.95464 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