CID 47367

1,2,3,6,7,9-hexachlorodibenzo-p-dioxin

Structural Information

Molecular Formula
C12H2Cl6O2
SMILES
C1=C2C(=C(C(=C1Cl)Cl)Cl)OC3=C(O2)C(=C(C=C3Cl)Cl)Cl
InChI
InChI=1S/C12H2Cl6O2/c13-3-1-5(15)10-12(8(3)17)19-6-2-4(14)7(16)9(18)11(6)20-10/h1-2H
InChIKey
BQOHWGKNRKCEFT-UHFFFAOYSA-N
Compound name
1,2,3,6,7,9-hexachlorodibenzo-p-dioxin
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

387.8186 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.82588 177.4
[M+Na]+ 410.80782 188.2
[M-H]- 386.81132 176.4
[M+NH4]+ 405.85242 188.6
[M+K]+ 426.78176 186.3
[M+H-H2O]+ 370.81586 174.4
[M+HCOO]- 432.81680 166.1
[M+CH3COO]- 446.83245 184.5
[M+Na-2H]- 408.79327 177.1
[M]+ 387.81805 179.0
[M]- 387.81915 179.0
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.