CID 118683911

2txdfvodfb

Structural Information

Molecular Formula
C21H18F4O4
SMILES
CCC12COC(OC1)(OC2)C3=CC=C(C=C3)C4=CC(=C(C(=C4)F)OC=C(F)F)F
InChI
InChI=1S/C21H18F4O4/c1-2-20-10-27-21(28-11-20,29-12-20)15-5-3-13(4-6-15)14-7-16(22)19(17(23)8-14)26-9-18(24)25/h3-9H,2,10-12H2,1H3
InChIKey
OLCSPCYMGIYZCE-UHFFFAOYSA-N
Compound name
1-[4-[4-(2,2-difluoroethenoxy)-3,5-difluorophenyl]phenyl]-4-ethyl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

410.11414 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.12142 194.0
[M+Na]+ 433.10336 201.1
[M-H]- 409.10686 194.1
[M+NH4]+ 428.14796 208.5
[M+K]+ 449.07730 199.4
[M+H-H2O]+ 393.11140 180.7
[M+HCOO]- 455.11234 197.4
[M+CH3COO]- 469.12799 201.2
[M+Na-2H]- 431.08881 200.9
[M]+ 410.11359 195.5
[M]- 410.11469 195.5
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