CID 343795

1,2-dichloro-4-methyl-5-nitrobenzene

Structural Information

Molecular Formula
C7H5Cl2NO2
SMILES
CC1=CC(=C(C=C1[N+](=O)[O-])Cl)Cl
InChI
InChI=1S/C7H5Cl2NO2/c1-4-2-5(8)6(9)3-7(4)10(11)12/h2-3H,1H3
InChIKey
AOTWCYSQDSKAQT-UHFFFAOYSA-N
Compound name
1,2-dichloro-4-methyl-5-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

256
Patents

204.96973 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.977006 137.2
[M+Na]+ 227.958948 147.5
[M-H]- 203.962454 140.6
[M+NH4]+ 223.003553 157.1
[M+K]+ 243.932888 139.5
[M+H-H2O]+ 187.966990 138.8
[M+HCOO]- 249.967931 153.7
[M+CH3COO]- 263.983581 178.8
[M+Na-2H]- 225.944396 143.5
[M]+ 204.96918142 139.5
[M]- 204.97027858 139.5
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