CID 55133

1,2,3,7,9-pentachlorodibenzofuran

Structural Information

Molecular Formula
C12H3Cl5O
SMILES
C1=C(C=C(C2=C1OC3=CC(=C(C(=C32)Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C12H3Cl5O/c13-4-1-5(14)9-7(2-4)18-8-3-6(15)11(16)12(17)10(8)9/h1-3H
InChIKey
JVUSEQPOWCBYNG-UHFFFAOYSA-N
Compound name
1,2,3,7,9-pentachlorodibenzofuran
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

2
Patents

337.86264 Da
Monoisotopic Mass

6.8
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

patents stripe