CID 118640022

2dxdfvodfb

Structural Information

Molecular Formula
C22H20F4O3
SMILES
CCC12CCC(OC1)(OC2)C3=CC=C(C=C3)C4=CC(=C(C(=C4)F)OC=C(F)F)F
InChI
InChI=1S/C22H20F4O3/c1-2-21-7-8-22(28-12-21,29-13-21)16-5-3-14(4-6-16)15-9-17(23)20(18(24)10-15)27-11-19(25)26/h3-6,9-11H,2,7-8,12-13H2,1H3
InChIKey
MMEVFNVSBQNFTP-UHFFFAOYSA-N
Compound name
1-[4-[4-(2,2-difluoroethenoxy)-3,5-difluorophenyl]phenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

408.13486 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.14214 195.5
[M+Na]+ 431.12408 202.1
[M-H]- 407.12758 194.7
[M+NH4]+ 426.16868 211.4
[M+K]+ 447.09802 198.3
[M+H-H2O]+ 391.13212 182.0
[M+HCOO]- 453.13306 199.3
[M+CH3COO]- 467.14871 202.2
[M+Na-2H]- 429.10953 201.2
[M]+ 408.13431 195.2
[M]- 408.13541 195.2
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