CID 422412

50874-39-0

Structural Information

Molecular Formula
C13H10Cl4O4
SMILES
COC1(C2(C3C4C1(C5(C2(C(C5C4=O)C3=O)Cl)Cl)Cl)Cl)OC
InChI
InChI=1S/C13H10Cl4O4/c1-20-13(21-2)11(16)5-6-8(19)4-3(7(5)18)9(11,14)10(4,15)12(6,13)17/h3-6H,1-2H3
InChIKey
IXQXXDRHGCNCJI-UHFFFAOYSA-N
Compound name
2,3,5,6-tetrachloro-4,4-dimethoxypentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.93332 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.94060 172.9
[M+Na]+ 392.92254 186.5
[M-H]- 368.92604 175.1
[M+NH4]+ 387.96714 199.7
[M+K]+ 408.89648 178.3
[M+H-H2O]+ 352.93058 174.0
[M+HCOO]- 414.93152 171.5
[M+CH3COO]- 428.94717 183.5
[M+Na-2H]- 390.90799 175.6
[M]+ 369.93277 190.0
[M]- 369.93387 190.0
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.