CID 118640016

3dxdfvodfb

Structural Information

Molecular Formula
C23H22F4O3
SMILES
CCCC12CCC(OC1)(OC2)C3=CC=C(C=C3)C4=CC(=C(C(=C4)F)OC=C(F)F)F
InChI
InChI=1S/C23H22F4O3/c1-2-7-22-8-9-23(29-13-22,30-14-22)17-5-3-15(4-6-17)16-10-18(24)21(19(25)11-16)28-12-20(26)27/h3-6,10-12H,2,7-9,13-14H2,1H3
InChIKey
OMQFWEQVLLAOSP-UHFFFAOYSA-N
Compound name
1-[4-[4-(2,2-difluoroethenoxy)-3,5-difluorophenyl]phenyl]-4-propyl-2,6-dioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

422.1505 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.15778 200.1
[M+Na]+ 445.13972 206.2
[M-H]- 421.14322 199.1
[M+NH4]+ 440.18432 215.4
[M+K]+ 461.11366 202.3
[M+H-H2O]+ 405.14776 186.4
[M+HCOO]- 467.14870 203.6
[M+CH3COO]- 481.16435 206.4
[M+Na-2H]- 443.12517 205.3
[M]+ 422.14995 200.1
[M]- 422.15105 200.1
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