CID 23574083

2-(3,4,5-trifluorophenyl)-5-(4-ethylcyclohexyl)-1,3-dioxane

Structural Information

Molecular Formula
C18H23F3O2
SMILES
CCC1CCC(CC1)C2COC(OC2)C3=CC(=C(C(=C3)F)F)F
InChI
InChI=1S/C18H23F3O2/c1-2-11-3-5-12(6-4-11)14-9-22-18(23-10-14)13-7-15(19)17(21)16(20)8-13/h7-8,11-12,14,18H,2-6,9-10H2,1H3
InChIKey
DNINTIOURYGFQC-UHFFFAOYSA-N
Compound name
5-(4-ethylcyclohexyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

328.165 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.17228 179.9
[M+Na]+ 351.15422 185.1
[M-H]- 327.15772 185.9
[M+NH4]+ 346.19882 191.1
[M+K]+ 367.12816 182.5
[M+H-H2O]+ 311.16226 168.7
[M+HCOO]- 373.16320 190.9
[M+CH3COO]- 387.17885 210.3
[M+Na-2H]- 349.13967 177.9
[M]+ 328.16445 171.9
[M]- 328.16555 171.9
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