CID 54846

1,2,4,6,9-pentachlorodibenzo-p-dioxin

Structural Information

Molecular Formula
C12H3Cl5O2
SMILES
C1=CC(=C2C(=C1Cl)OC3=C(O2)C(=C(C=C3Cl)Cl)Cl)Cl
InChI
InChI=1S/C12H3Cl5O2/c13-4-1-2-5(14)10-9(4)18-11-7(16)3-6(15)8(17)12(11)19-10/h1-3H
InChIKey
GNQVSAMSAKZLKE-UHFFFAOYSA-N
Compound name
1,2,4,6,9-pentachlorodibenzo-p-dioxin
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

353.85757 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.864846 169.0
[M+Na]+ 376.846788 181.0
[M-H]- 352.850294 170.5
[M+NH4]+ 371.891393 182.5
[M+K]+ 392.820728 177.9
[M+H-H2O]+ 336.854830 165.8
[M+HCOO]- 398.855771 162.9
[M+CH3COO]- 412.871421 178.4
[M+Na-2H]- 374.832236 171.7
[M]+ 353.85702142 173.1
[M]- 353.85811858 173.1
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.