CID 11855

Pentachlorobenzene

Structural Information

Molecular Formula
C6HCl5
SMILES
C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C6HCl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H
InChIKey
CEOCDNVZRAIOQZ-UHFFFAOYSA-N
Compound name
1,2,3,4,5-pentachlorobenzene
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

200
References

9828
Patents

247.8521 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.85938 144.0
[M+Na]+ 270.84132 155.0
[M-H]- 246.84482 142.7
[M+NH4]+ 265.88592 161.4
[M+K]+ 286.81526 149.6
[M+H-H2O]+ 230.84936 142.5
[M+HCOO]- 292.85030 142.5
[M+CH3COO]- 306.86595 194.6
[M+Na-2H]- 268.82677 145.1
[M]+ 247.85155 143.8
[M]- 247.85265 143.8
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