CID 48888

1,3,7-trichlorodibenzo-p-dioxin

Structural Information

Molecular Formula
C12H5Cl3O2
SMILES
C1=CC2=C(C=C1Cl)OC3=C(O2)C(=CC(=C3)Cl)Cl
InChI
InChI=1S/C12H5Cl3O2/c13-6-1-2-9-10(4-6)16-11-5-7(14)3-8(15)12(11)17-9/h1-5H
InChIKey
RPKWIXFZKMDPMH-UHFFFAOYSA-N
Compound name
1,3,7-trichlorodibenzo-p-dioxin
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

17
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

patents stripe