CID 55130

1,2,4,6,7-pentachlorodibenzofuran

Structural Information

Molecular Formula
C12H3Cl5O
SMILES
C1=CC(=C(C2=C1C3=C(O2)C(=CC(=C3Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C12H3Cl5O/c13-5-2-1-4-8-9(16)6(14)3-7(15)12(8)18-11(4)10(5)17/h1-3H
InChIKey
BQTCODOVGXJHRB-UHFFFAOYSA-N
Compound name
1,2,4,6,7-pentachlorodibenzofuran
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

0
Patents

337.86264 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.869916 170.5
[M+Na]+ 360.851858 184.3
[M-H]- 336.855364 171.8
[M+NH4]+ 355.896463 187.4
[M+K]+ 376.825798 178.7
[M+H-H2O]+ 320.859900 167.7
[M+HCOO]- 382.860841 167.9
[M+CH3COO]- 396.876491 180.7
[M+Na-2H]- 358.837306 171.3
[M]+ 337.86209142 175.5
[M]- 337.86318858 175.5
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.