CID 286563

1-chloro-2-(chloromethyl)-4-nitrobenzene

Structural Information

Molecular Formula
C7H5Cl2NO2
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])CCl)Cl
InChI
InChI=1S/C7H5Cl2NO2/c8-4-5-3-6(10(11)12)1-2-7(5)9/h1-3H,4H2
InChIKey
HORIWLYGDAZMKL-UHFFFAOYSA-N
Compound name
1-chloro-2-(chloromethyl)-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

86
Patents

204.96973 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.977006 138.0
[M+Na]+ 227.958948 147.4
[M-H]- 203.962454 141.0
[M+NH4]+ 223.003553 157.6
[M+K]+ 243.932888 139.3
[M+H-H2O]+ 187.966990 139.2
[M+HCOO]- 249.967931 154.5
[M+CH3COO]- 263.983581 177.7
[M+Na-2H]- 225.944396 144.8
[M]+ 204.96918142 139.9
[M]- 204.97027858 139.9
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