CID 3045120

58327-13-2

Structural Information

Molecular Formula
C18H25FO3
SMILES
CC1CC(CC(C1)(C)C)OC(=O)C(C)OC2=CC=C(C=C2)F
InChI
InChI=1S/C18H25FO3/c1-12-9-16(11-18(3,4)10-12)22-17(20)13(2)21-15-7-5-14(19)6-8-15/h5-8,12-13,16H,9-11H2,1-4H3
InChIKey
KKIAVNPNRLJCJW-UHFFFAOYSA-N
Compound name
(3,3,5-trimethylcyclohexyl) 2-(4-fluorophenoxy)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.17877 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.18605 172.5
[M+Na]+ 331.16799 177.8
[M-H]- 307.17149 177.3
[M+NH4]+ 326.21259 189.3
[M+K]+ 347.14193 175.7
[M+H-H2O]+ 291.17603 164.8
[M+HCOO]- 353.17697 189.0
[M+CH3COO]- 367.19262 207.1
[M+Na-2H]- 329.15344 171.6
[M]+ 308.17822 171.4
[M]- 308.17932 171.4
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.