CID 42668

1,2,3,4,6,7-hexachlorodibenzo-p-dioxin

Structural Information

Molecular Formula
C12H2Cl6O2
SMILES
C1=CC(=C(C2=C1OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C12H2Cl6O2/c13-3-1-2-4-10(5(3)14)20-12-9(18)7(16)6(15)8(17)11(12)19-4/h1-2H
InChIKey
NLBQVWJHLWAFGJ-UHFFFAOYSA-N
Compound name
1,2,3,4,6,7-hexachlorodibenzo-p-dioxin
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

122
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

patents stripe