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
3
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]+ 406.79198 190.4
[M+Na]+ 428.77392 201.3
[M-H]- 404.77742 186.5
[M+NH4]+ 423.81852 201.9
[M+K]+ 444.74786 198.4
[M+H-H2O]+ 388.78196 187.5
[M+HCOO]- 450.78290 177.1
[M+CH3COO]- 464.79855 195.6
[M+Na-2H]- 426.75937 185.2
[M]+ 405.78415 189.5
[M]- 405.78525 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.