CID 3045127

Brn 2306362

Structural Information

Molecular Formula
C20H27F3O3
SMILES
CC1CC(CC(C1)(C)C)OC(=O)C(C)(C)OC2=CC=CC(=C2)C(F)(F)F
InChI
InChI=1S/C20H27F3O3/c1-13-9-16(12-18(2,3)11-13)25-17(24)19(4,5)26-15-8-6-7-14(10-15)20(21,22)23/h6-8,10,13,16H,9,11-12H2,1-5H3
InChIKey
ZQIKVVUTIPPKNE-UHFFFAOYSA-N
Compound name
(3,3,5-trimethylcyclohexyl) 2-methyl-2-[3-(trifluoromethyl)phenoxy]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.19122 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.19850 186.5
[M+Na]+ 395.18044 192.2
[M-H]- 371.18394 188.6
[M+NH4]+ 390.22504 200.8
[M+K]+ 411.15438 189.5
[M+H-H2O]+ 355.18848 177.7
[M+HCOO]- 417.18942 198.0
[M+CH3COO]- 431.20507 217.8
[M+Na-2H]- 393.16589 186.8
[M]+ 372.19067 183.3
[M]- 372.19177 183.3
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

No patent data available for this compound.