CID 118687221

3txdfvodfb

Structural Information

Molecular Formula
C22H20F4O4
SMILES
CCCC12COC(OC1)(OC2)C3=CC=C(C=C3)C4=CC(=C(C(=C4)F)OC=C(F)F)F
InChI
InChI=1S/C22H20F4O4/c1-2-7-21-11-28-22(29-12-21,30-13-21)16-5-3-14(4-6-16)15-8-17(23)20(18(24)9-15)27-10-19(25)26/h3-6,8-10H,2,7,11-13H2,1H3
InChIKey
JTAVDQCAJPDPBA-UHFFFAOYSA-N
Compound name
1-[4-[4-(2,2-difluoroethenoxy)-3,5-difluorophenyl]phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

424.12976 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.13704 198.7
[M+Na]+ 447.11898 205.3
[M-H]- 423.12248 198.6
[M+NH4]+ 442.16358 212.6
[M+K]+ 463.09292 203.4
[M+H-H2O]+ 407.12702 185.2
[M+HCOO]- 469.12796 201.7
[M+CH3COO]- 483.14361 205.4
[M+Na-2H]- 445.10443 205.1
[M]+ 424.12921 200.5
[M]- 424.13031 200.5
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