CID 93266

7,8-dibromo-1,2,3,4,11,11-hexachloro-1,4,4a,5,6,7,8,9,10,10a-decahydro-1,4-methanobenzocyclooctene

Structural Information

Molecular Formula
C13H12Br2Cl6
SMILES
C1CC(C(CCC2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Br)Br
InChI
InChI=1S/C13H12Br2Cl6/c14-7-3-1-5-6(2-4-8(7)15)12(19)10(17)9(16)11(5,18)13(12,20)21/h5-8H,1-4H2
InChIKey
XRFONNJUMOCNHA-UHFFFAOYSA-N
Compound name
5,6-dibromo-1,10,11,12,13,13-hexachlorotricyclo[8.2.1.02,9]tridec-11-ene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

535.7437 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.75098 190.6
[M+Na]+ 558.73292 197.3
[M-H]- 534.73642 191.2
[M+NH4]+ 553.77752 198.6
[M+K]+ 574.70686 190.1
[M+H-H2O]+ 518.74096 193.3
[M+HCOO]- 580.74190 184.7
[M+CH3COO]- 594.75755 191.9
[M+Na-2H]- 556.71837 185.5
[M]+ 535.74315 199.9
[M]- 535.74425 199.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe