CID 275858

2,3-diiodo-5,6,7,8,9,9-hexachloro-octahydro-1,4:5,8-dimethanonaphthalene

Structural Information

Molecular Formula
C12H8Cl6I2
SMILES
C1C2C3C(C1C(C2I)I)C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C12H8Cl6I2/c13-8-9(14)11(16)5-3-1-2(6(19)7(3)20)4(5)10(8,15)12(11,17)18/h2-7H,1H2
InChIKey
LVKHCJHBNOEDKQ-UHFFFAOYSA-N
Compound name
3,4,5,6,12,12-hexachloro-9,10-diiodotetracyclo[6.2.1.13,6.02,7]dodec-4-ene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

615.68463 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 616.69191 166.1
[M+Na]+ 638.67385 166.4
[M-H]- 614.67735 156.0
[M+NH4]+ 633.71845 180.2
[M+K]+ 654.64779 168.2
[M+H-H2O]+ 598.68189 161.4
[M+HCOO]- 660.68283 153.4
[M+CH3COO]- 674.69848 167.7
[M+Na-2H]- 636.65930 151.2
[M]+ 615.68408 161.2
[M]- 615.68518 161.2
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

No patent data available for this compound.