CID 18636

Octachlorodibenzo-p-dioxin

Structural Information

Molecular Formula
C12Cl8O2
SMILES
C12=C(C(=C(C(=C1Cl)Cl)Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl
InChI
InChI=1S/C12Cl8O2/c13-1-2(14)6(18)10-9(5(1)17)21-11-7(19)3(15)4(16)8(20)12(11)22-10
InChIKey
FOIBFBMSLDGNHL-UHFFFAOYSA-N
Compound name
1,2,3,4,6,7,8,9-octachlorodibenzo-p-dioxin
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

96
References

593
Patents

455.74066 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.74794 196.5
[M+Na]+ 478.72988 203.9
[M-H]- 454.73338 190.2
[M+NH4]+ 473.77448 202.7
[M+K]+ 494.70382 205.2
[M+H-H2O]+ 438.73792 193.4
[M+HCOO]- 500.73886 176.3
[M+CH3COO]- 514.75451 198.6
[M+Na-2H]- 476.71533 190.1
[M]+ 455.74011 191.5
[M]- 455.74121 191.5
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