CID 118634225

3dxtfb

Structural Information

Molecular Formula
C21H21F3O2
SMILES
CCCC12CCC(OC1)(OC2)C3=CC=C(C=C3)C4=CC(=C(C(=C4)F)F)F
InChI
InChI=1S/C21H21F3O2/c1-2-7-20-8-9-21(25-12-20,26-13-20)16-5-3-14(4-6-16)15-10-17(22)19(24)18(23)11-15/h3-6,10-11H,2,7-9,12-13H2,1H3
InChIKey
YBJDXKWYVSJPOE-UHFFFAOYSA-N
Compound name
4-propyl-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

2
Patents

362.14935 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.15663 184.4
[M+Na]+ 385.13857 191.5
[M-H]- 361.14207 185.2
[M+NH4]+ 380.18317 202.5
[M+K]+ 401.11251 187.7
[M+H-H2O]+ 345.14661 171.7
[M+HCOO]- 407.14755 190.4
[M+CH3COO]- 421.16320 192.5
[M+Na-2H]- 383.12402 192.1
[M]+ 362.14880 184.8
[M]- 362.14990 184.8
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