CID 22369362

175859-25-3

Structural Information

Molecular Formula
C24H33F3O2
SMILES
CCCCCC1CCC(CC1)C2CCC(CC2)C(=O)OC3=CC(=C(C(=C3)F)F)F
InChI
InChI=1S/C24H33F3O2/c1-2-3-4-5-16-6-8-17(9-7-16)18-10-12-19(13-11-18)24(28)29-20-14-21(25)23(27)22(26)15-20/h14-19H,2-13H2,1H3
InChIKey
HLAAQSOEPOMMTF-UHFFFAOYSA-N
Compound name
(3,4,5-trifluorophenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

79
Patents

410.24326 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.25054 203.1
[M+Na]+ 433.23248 205.2
[M-H]- 409.23598 206.4
[M+NH4]+ 428.27708 213.2
[M+K]+ 449.20642 199.3
[M+H-H2O]+ 393.24052 190.8
[M+HCOO]- 455.24146 212.9
[M+CH3COO]- 469.25711 227.2
[M+Na-2H]- 431.21793 195.3
[M]+ 410.24271 194.3
[M]- 410.24381 194.3
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