CID 48890

1,2,3,4,6-pentachlorodibenzo-p-dioxin

Structural Information

Molecular Formula
C12H3Cl5O2
SMILES
C1=CC2=C(C(=C1)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl
InChI
InChI=1S/C12H3Cl5O2/c13-4-2-1-3-5-10(4)19-12-9(17)7(15)6(14)8(16)11(12)18-5/h1-3H
InChIKey
LNWDBNKKBLRAMH-UHFFFAOYSA-N
Compound name
1,2,3,4,6-pentachlorodibenzo-p-dioxin
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

2
References

102
Patents

353.85757 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.86485 174.8
[M+Na]+ 376.84679 192.4
[M+NH4]+ 371.89139 184.0
[M+K]+ 392.82073 182.5
[M-H]- 352.85029 179.4
[M+Na-2H]- 374.83224 179.5
[M]+ 353.85702 180.3
[M]- 353.85812 180.3
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