CID 50611

1,2,3,4,6,8,9-heptachlorodibenzofuran

Structural Information

Molecular Formula
C12HCl7O
SMILES
C1=C(C2=C(C3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl)C(=C1Cl)Cl)Cl
InChI
InChI=1S/C12HCl7O/c13-2-1-3(14)11-4(6(2)15)5-7(16)8(17)9(18)10(19)12(5)20-11/h1H
InChIKey
BADFHCOLISGRRW-UHFFFAOYSA-N
Compound name
1,2,3,4,6,8,9-heptachlorodibenzofuran
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

405.7847 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.791976 190.4
[M+Na]+ 428.773918 201.3
[M-H]- 404.777424 186.5
[M+NH4]+ 423.818523 201.9
[M+K]+ 444.747858 198.4
[M+H-H2O]+ 388.781960 187.5
[M+HCOO]- 450.782901 177.1
[M+CH3COO]- 464.798551 195.6
[M+Na-2H]- 426.759366 185.2
[M]+ 405.78415142 189.5
[M]- 405.78524858 189.5
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.