CID 598399

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

Structural Information

Molecular Formula
C7H5Cl2NO2
SMILES
C1=CC(=C(C=C1Cl)[N+](=O)[O-])CCl
InChI
InChI=1S/C7H5Cl2NO2/c8-4-5-1-2-6(9)3-7(5)10(11)12/h1-3H,4H2
InChIKey
OMPHLGROCARZOU-UHFFFAOYSA-N
Compound name
4-chloro-1-(chloromethyl)-2-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

301
Patents

204.96973 Da
Monoisotopic Mass

3.1
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

No literature data available for this compound.

Patent stripe

patents stripe