CID 118687263

5dxdfvodfb

Structural Information

Molecular Formula
C25H26F4O3
SMILES
CCCCCC12CCC(OC1)(OC2)C3=CC=C(C=C3)C4=CC(=C(C(=C4)F)OC=C(F)F)F
InChI
InChI=1S/C25H26F4O3/c1-2-3-4-9-24-10-11-25(31-15-24,32-16-24)19-7-5-17(6-8-19)18-12-20(26)23(21(27)13-18)30-14-22(28)29/h5-8,12-14H,2-4,9-11,15-16H2,1H3
InChIKey
OACXDDWLBBIAOO-UHFFFAOYSA-N
Compound name
1-[4-[4-(2,2-difluoroethenoxy)-3,5-difluorophenyl]phenyl]-4-pentyl-2,6-dioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

450.1818 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.18908 209.4
[M+Na]+ 473.17102 214.6
[M-H]- 449.17452 207.9
[M+NH4]+ 468.21562 223.5
[M+K]+ 489.14496 210.2
[M+H-H2O]+ 433.17906 195.3
[M+HCOO]- 495.18000 212.0
[M+CH3COO]- 509.19565 214.7
[M+Na-2H]- 471.15647 213.4
[M]+ 450.18125 209.9
[M]- 450.18235 209.9
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