CID 29575

1,2,3,7,8,9-hexachlorodibenzo-p-dioxin

Structural Information

Molecular Formula
C12H2Cl6O2
SMILES
C1=C2C(=C(C(=C1Cl)Cl)Cl)OC3=C(C(=C(C=C3O2)Cl)Cl)Cl
InChI
InChI=1S/C12H2Cl6O2/c13-3-1-5-11(9(17)7(3)15)20-12-6(19-5)2-4(14)8(16)10(12)18/h1-2H
InChIKey
LGIRBUBHIWTVCK-UHFFFAOYSA-N
Compound name
1,2,3,7,8,9-hexachlorodibenzo-p-dioxin
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

1
References

296
Patents

387.8186 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.825876 177.4
[M+Na]+ 410.807818 188.2
[M-H]- 386.811324 176.4
[M+NH4]+ 405.852423 188.6
[M+K]+ 426.781758 186.3
[M+H-H2O]+ 370.815860 174.4
[M+HCOO]- 432.816801 166.1
[M+CH3COO]- 446.832451 184.5
[M+Na-2H]- 408.793266 177.1
[M]+ 387.81805142 179.0
[M]- 387.81914858 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

patents stripe