CID 51455

1,2,3,6,8-pentachlorodibenzo-p-dioxin

Structural Information

Molecular Formula
C12H3Cl5O2
SMILES
C1=C(C=C(C2=C1OC3=C(C(=C(C=C3O2)Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C12H3Cl5O2/c13-4-1-6(15)11-7(2-4)19-12-8(18-11)3-5(14)9(16)10(12)17/h1-3H
InChIKey
VKDGHBBUEIIEHL-UHFFFAOYSA-N
Compound name
1,2,3,6,8-pentachlorodibenzo-p-dioxin
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

353.85757 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.86485 174.8
[M+Na]+ 376.84679 192.4
[M+NH4]+ 371.89139 184.0
[M+K]+ 392.82073 182.5
[M-H]- 352.85029 179.4
[M+Na-2H]- 374.83224 179.5
[M]+ 353.85702 180.3
[M]- 353.85812 180.3
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

No patent data available for this compound.