CID 11728674

132123-45-6

Structural Information

Molecular Formula
C22H29F3O2
SMILES
CCCC1CCC(CC1)C2CCC(CC2)C(=O)OC3=CC(=C(C(=C3)F)F)F
InChI
InChI=1S/C22H29F3O2/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)22(26)27-18-12-19(23)21(25)20(24)13-18/h12-17H,2-11H2,1H3
InChIKey
SDAWLPKKYZMFEM-UHFFFAOYSA-N
Compound name
(3,4,5-trifluorophenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

106
Patents

382.21198 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.21926 194.1
[M+Na]+ 405.20120 197.1
[M-H]- 381.20470 197.9
[M+NH4]+ 400.24580 205.3
[M+K]+ 421.17514 191.6
[M+H-H2O]+ 365.20924 182.2
[M+HCOO]- 427.21018 204.6
[M+CH3COO]- 441.22583 221.3
[M+Na-2H]- 403.18665 187.4
[M]+ 382.21143 184.6
[M]- 382.21253 184.6
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

patents stripe