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

551
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.