CID 60130866

Tfpo-cf2-4doch

Structural Information

Molecular Formula
C21H27F5O3
SMILES
CCCCC1COC(OC1)C2CCC(CC2)C(OC3=CC(=C(C(=C3)F)F)F)(F)F
InChI
InChI=1S/C21H27F5O3/c1-2-3-4-13-11-27-20(28-12-13)14-5-7-15(8-6-14)21(25,26)29-16-9-17(22)19(24)18(23)10-16/h9-10,13-15,20H,2-8,11-12H2,1H3
InChIKey
HZIQJLKCXOEBOG-UHFFFAOYSA-N
Compound name
5-butyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

422.18805 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.19533 203.4
[M+Na]+ 445.17727 207.7
[M-H]- 421.18077 206.2
[M+NH4]+ 440.22187 210.5
[M+K]+ 461.15121 204.6
[M+H-H2O]+ 405.18531 190.0
[M+HCOO]- 467.18625 209.7
[M+CH3COO]- 481.20190 227.3
[M+Na-2H]- 443.16272 199.6
[M]+ 422.18750 194.9
[M]- 422.18860 194.9
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