CID 53487081

181943-55-5

Structural Information

Molecular Formula
C21H27F3O2
SMILES
CCC1CCC(CC1)C2CCC(CC2)C(=O)OC3=CC(=C(C(=C3)F)F)F
InChI
InChI=1S/C21H27F3O2/c1-2-13-3-5-14(6-4-13)15-7-9-16(10-8-15)21(25)26-17-11-18(22)20(24)19(23)12-17/h11-16H,2-10H2,1H3
InChIKey
JRVLFALUMBSZRJ-UHFFFAOYSA-N
Compound name
(3,4,5-trifluorophenyl) 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

66
Patents

368.19632 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.20360 189.6
[M+Na]+ 391.18554 193.0
[M-H]- 367.18904 193.5
[M+NH4]+ 386.23014 201.4
[M+K]+ 407.15948 187.8
[M+H-H2O]+ 351.19358 177.8
[M+HCOO]- 413.19452 200.4
[M+CH3COO]- 427.21017 218.4
[M+Na-2H]- 389.17099 183.4
[M]+ 368.19577 179.8
[M]- 368.19687 179.8
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.