CID 118640020

3dxtefb

Structural Information

Molecular Formula
C21H20F4O2
SMILES
CCCC12CCC(OC1)(OC2)C3=CC(=C(C=C3)C4=CC(=C(C(=C4)F)F)F)F
InChI
InChI=1S/C21H20F4O2/c1-2-5-20-6-7-21(26-11-20,27-12-20)14-3-4-15(16(22)10-14)13-8-17(23)19(25)18(24)9-13/h3-4,8-10H,2,5-7,11-12H2,1H3
InChIKey
MXELFFAXCYXMTD-UHFFFAOYSA-N
Compound name
1-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-4-propyl-2,6-dioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

380.13995 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.14723 189.2
[M+Na]+ 403.12917 197.3
[M-H]- 379.13267 189.0
[M+NH4]+ 398.17377 206.7
[M+K]+ 419.10311 193.0
[M+H-H2O]+ 363.13721 175.7
[M+HCOO]- 425.13815 194.0
[M+CH3COO]- 439.15380 196.9
[M+Na-2H]- 401.11462 195.5
[M]+ 380.13940 188.8
[M]- 380.14050 188.8
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