CID 83736

2,4-dichloro-3-nitrotoluene

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

12
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

No literature data available for this compound.

Patent stripe

patents stripe