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

42985
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.