CID 38439

1,2,3,7,8-pentachlorodibenzo-p-dioxin

Structural Information

Molecular Formula
C12H3Cl5O2
SMILES
C1=C2C(=CC(=C1Cl)Cl)OC3=C(C(=C(C=C3O2)Cl)Cl)Cl
InChI
InChI=1S/C12H3Cl5O2/c13-4-1-7-8(2-5(4)14)19-12-9(18-7)3-6(15)10(16)11(12)17/h1-3H
InChIKey
FSPZPQQWDODWAU-UHFFFAOYSA-N
Compound name
1,2,3,7,8-pentachlorodibenzo-p-dioxin
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

59
References

336
Patents

353.85757 Da
Monoisotopic Mass

6.6
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

patents stripe