CID 251679

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

Structural Information

Molecular Formula
C7H5Cl2NO2
SMILES
CC1=CC(=C(C=C1Cl)Cl)[N+](=O)[O-]
InChI
InChI=1S/C7H5Cl2NO2/c1-4-2-7(10(11)12)6(9)3-5(4)8/h2-3H,1H3
InChIKey
OTHIQMSDVAQZQM-UHFFFAOYSA-N
Compound name
1,5-dichloro-2-methyl-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

204.96973 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.97701 137.2
[M+Na]+ 227.95895 147.5
[M-H]- 203.96245 140.6
[M+NH4]+ 223.00355 157.1
[M+K]+ 243.93289 139.5
[M+H-H2O]+ 187.96699 138.8
[M+HCOO]- 249.96793 153.7
[M+CH3COO]- 263.98358 178.8
[M+Na-2H]- 225.94440 143.5
[M]+ 204.96918 139.5
[M]- 204.97028 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