CID 3034363

3,4,4,5,7-pentachloro-6,6-dimethyl-2-(trichloromethyl)bicyclo[3.1.1]hept-2-ene

Structural Information

Molecular Formula
C10H8Cl8
SMILES
CC1(C2C(C1(C(C(=C2C(Cl)(Cl)Cl)Cl)(Cl)Cl)Cl)Cl)C
InChI
InChI=1S/C10H8Cl8/c1-7(2)3-4(10(16,17)18)6(12)9(14,15)8(7,13)5(3)11/h3,5H,1-2H3
InChIKey
IQOZFEVRAFTNGS-UHFFFAOYSA-N
Compound name
3,4,4,5,7-pentachloro-6,6-dimethyl-2-(trichloromethyl)bicyclo[3.1.1]hept-2-ene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.81342 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.820696 187.2
[M+Na]+ 430.802638 194.0
[M-H]- 406.806144 177.1
[M+NH4]+ 425.847243 197.9
[M+K]+ 446.776578 192.7
[M+H-H2O]+ 390.810680 186.2
[M+HCOO]- 452.811621 165.8
[M+CH3COO]- 466.827271 189.0
[M+Na-2H]- 428.788086 185.5
[M]+ 407.81287142 186.5
[M]- 407.81396858 186.5
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.