CID 54845

1,2,4,6,7-pentachlorodibenzo-p-dioxin

Structural Information

Molecular Formula
C12H3Cl5O2
SMILES
C1=CC(=C(C2=C1OC3=C(O2)C(=CC(=C3Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C12H3Cl5O2/c13-4-1-2-7-11(8(4)16)19-10-6(15)3-5(14)9(17)12(10)18-7/h1-3H
InChIKey
SEKDDGLKEYEVQK-UHFFFAOYSA-N
Compound name
1,2,4,6,7-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]+ 354.86485 169.0
[M+Na]+ 376.84679 181.0
[M-H]- 352.85029 170.5
[M+NH4]+ 371.89139 182.5
[M+K]+ 392.82073 177.9
[M+H-H2O]+ 336.85483 165.8
[M+HCOO]- 398.85577 162.9
[M+CH3COO]- 412.87142 178.4
[M+Na-2H]- 374.83224 171.7
[M]+ 353.85702 173.1
[M]- 353.85812 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.