CID 4118233

Cyclohexyl tetrachlorophthalate

Structural Information

Molecular Formula
C14H12Cl4O4
SMILES
C1CCC(CC1)OC(=O)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)C(=O)O
InChI
InChI=1S/C14H12Cl4O4/c15-9-7(13(19)20)8(10(16)12(18)11(9)17)14(21)22-6-4-2-1-3-5-6/h6H,1-5H2,(H,19,20)
InChIKey
BTORBNGRIRXHPA-UHFFFAOYSA-N
Compound name
2,3,4,5-tetrachloro-6-cyclohexyloxycarbonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.94897 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.95625 172.6
[M+Na]+ 406.93819 180.8
[M-H]- 382.94169 175.0
[M+NH4]+ 401.98279 185.3
[M+K]+ 422.91213 175.3
[M+H-H2O]+ 366.94623 169.8
[M+HCOO]- 428.94717 170.7
[M+CH3COO]- 442.96282 212.5
[M+Na-2H]- 404.92364 169.1
[M]+ 383.94842 174.1
[M]- 383.94952 174.1
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.