CID 91721

2,2',3,4,4',5,6,6'-octachlorobiphenyl

Structural Information

Molecular Formula
C12H2Cl8
SMILES
C1=C(C=C(C(=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C12H2Cl8/c13-3-1-4(14)6(5(15)2-3)7-8(16)10(18)12(20)11(19)9(7)17/h1-2H
InChIKey
JDZUWXRNKHXZFE-UHFFFAOYSA-N
Compound name
1,2,3,4,5-pentachloro-6-(2,4,6-trichlorophenyl)benzene
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

276
Patents

425.76648 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.77376 193.5
[M+Na]+ 448.75570 200.2
[M-H]- 424.75920 186.7
[M+NH4]+ 443.80030 200.5
[M+K]+ 464.72964 198.1
[M+H-H2O]+ 408.76374 189.6
[M+HCOO]- 470.76468 176.3
[M+CH3COO]- 484.78033 195.4
[M+Na-2H]- 446.74115 184.4
[M]+ 425.76593 185.7
[M]- 425.76703 185.7
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