CID 118634230

2dxtfb

Structural Information

Molecular Formula
C20H19F3O2
SMILES
CCC12CCC(OC1)(OC2)C3=CC=C(C=C3)C4=CC(=C(C(=C4)F)F)F
InChI
InChI=1S/C20H19F3O2/c1-2-19-7-8-20(24-11-19,25-12-19)15-5-3-13(4-6-15)14-9-16(21)18(23)17(22)10-14/h3-6,9-10H,2,7-8,11-12H2,1H3
InChIKey
KUFHAHSOZZIPEM-UHFFFAOYSA-N
Compound name
4-ethyl-1-[4-(3,4,5-trifluorophenyl)phenyl]-2,6-dioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

348.13373 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.14101 179.7
[M+Na]+ 371.12295 187.3
[M-H]- 347.12645 180.8
[M+NH4]+ 366.16755 198.4
[M+K]+ 387.09689 183.7
[M+H-H2O]+ 331.13099 167.2
[M+HCOO]- 393.13193 186.1
[M+CH3COO]- 407.14758 188.3
[M+Na-2H]- 369.10840 188.0
[M]+ 348.13318 179.8
[M]- 348.13428 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

patents stripe