CID 93470

1,3,6-trichlorodibenzo-p-dioxin

Structural Information

Molecular Formula
C12H5Cl3O2
SMILES
C1=CC2=C(C(=C1)Cl)OC3=C(O2)C(=CC(=C3)Cl)Cl
InChI
InChI=1S/C12H5Cl3O2/c13-6-4-8(15)12-10(5-6)17-11-7(14)2-1-3-9(11)16-12/h1-5H
InChIKey
LNPVMVSAUXUGHH-UHFFFAOYSA-N
Compound name
1,3,6-trichlorodibenzo-p-dioxin
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

285.93552 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.942796 154.5
[M+Na]+ 308.924738 167.1
[M-H]- 284.928244 159.8
[M+NH4]+ 303.969343 171.6
[M+K]+ 324.898678 163.1
[M+H-H2O]+ 268.932780 150.3
[M+HCOO]- 330.933721 159.6
[M+CH3COO]- 344.949371 167.1
[M+Na-2H]- 306.910186 162.2
[M]+ 285.93497142 160.7
[M]- 285.93606858 160.7
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.