CID 3045121

Brn 2303125

Structural Information

Molecular Formula
C19H25F3O3
SMILES
CC1CC(CC(C1)(C)C)OC(=O)C(C)OC2=CC=CC(=C2)C(F)(F)F
InChI
InChI=1S/C19H25F3O3/c1-12-8-16(11-18(3,4)10-12)25-17(23)13(2)24-15-7-5-6-14(9-15)19(20,21)22/h5-7,9,12-13,16H,8,10-11H2,1-4H3
InChIKey
IIDBOOYTZBNAEW-UHFFFAOYSA-N
Compound name
(3,3,5-trimethylcyclohexyl) 2-[3-(trifluoromethyl)phenoxy]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.17557 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.18285 182.8
[M+Na]+ 381.16479 188.3
[M-H]- 357.16829 184.9
[M+NH4]+ 376.20939 197.6
[M+K]+ 397.13873 185.7
[M+H-H2O]+ 341.17283 173.7
[M+HCOO]- 403.17377 195.2
[M+CH3COO]- 417.18942 215.2
[M+Na-2H]- 379.15024 181.3
[M]+ 358.17502 179.2
[M]- 358.17612 179.2
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.