CID 129845854

Hexachlorocyclopentadienyl-dibromocyclooctane

Structural Information

Molecular Formula
C13H12Br2Cl6
SMILES
C1CC(C(C(C(C(C1)(Br)Br)(C2C=CC=C2)Cl)(Cl)Cl)(Cl)Cl)Cl
InChI
InChI=1S/C13H12Br2Cl6/c14-10(15)7-3-6-9(16)12(18,19)13(20,21)11(10,17)8-4-1-2-5-8/h1-2,4-5,8-9H,3,6-7H2
InChIKey
OZQOUGTVRWVFRK-UHFFFAOYSA-N
Compound name
1,1-dibromo-2,3,3,4,4,5-hexachloro-2-cyclopenta-2,4-dien-1-ylcyclooctane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

5
Patents

535.7437 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.75098 178.1
[M+Na]+ 558.73292 184.3
[M-H]- 534.73642 179.5
[M+NH4]+ 553.77752 185.4
[M+K]+ 574.70686 177.3
[M+H-H2O]+ 518.74096 181.1
[M+HCOO]- 580.74190 173.4
[M+CH3COO]- 594.75755 180.1
[M+Na-2H]- 556.71837 174.7
[M]+ 535.74315 187.6
[M]- 535.74425 187.6
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