CID 6720

Pentachloronitrobenzene

Structural Information

Molecular Formula
C6Cl5NO2
SMILES
C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-]
InChI
InChI=1S/C6Cl5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9
InChIKey
LKPLKUMXSAEKID-UHFFFAOYSA-N
Compound name
1,2,3,4,5-pentachloro-6-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

136
References

39679
Patents

292.83716 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.84444 158.3
[M+Na]+ 315.82638 167.3
[M-H]- 291.82988 156.3
[M+NH4]+ 310.87098 172.8
[M+K]+ 331.80032 159.8
[M+H-H2O]+ 275.83442 161.4
[M+HCOO]- 337.83536 157.5
[M+CH3COO]- 351.85101 196.6
[M+Na-2H]- 313.81183 158.3
[M]+ 292.83661 157.7
[M]- 292.83771 157.7
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