CID 213934

Hercules 9975

Structural Information

Molecular Formula
C12H13Cl7
SMILES
CC1(C2(CC(C1(C3CC3(Cl)Cl)Cl)(C(C2)(Cl)Cl)Cl)Cl)C
InChI
InChI=1S/C12H13Cl7/c1-7(2)8(13)4-10(16,11(17,18)5-8)12(7,19)6-3-9(6,14)15/h6H,3-5H2,1-2H3
InChIKey
PKMVCFWOXKRRDP-UHFFFAOYSA-N
Compound name
1,3,4,5,5-pentachloro-3-(2,2-dichlorocyclopropyl)-2,2-dimethylbicyclo[2.2.1]heptane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.8837 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.89098 173.0
[M+Na]+ 424.87292 180.2
[M-H]- 400.87642 169.5
[M+NH4]+ 419.91752 188.9
[M+K]+ 440.84686 177.2
[M+H-H2O]+ 384.88096 173.2
[M+HCOO]- 446.88190 157.9
[M+CH3COO]- 460.89755 177.2
[M+Na-2H]- 422.85837 170.1
[M]+ 401.88315 168.1
[M]- 401.88425 168.1
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.