CID 16495

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

Structural Information

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

2D Structure

compound 2d structure
4
Annotation Hits

2
References

22
Patents

425.76648 Da
Monoisotopic Mass

7.7
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