CID 21057411

Tfpo-cf2-5doch

Structural Information

Molecular Formula
C22H29F5O3
SMILES
CCCCCC1COC(OC1)C2CCC(CC2)C(OC3=CC(=C(C(=C3)F)F)F)(F)F
InChI
InChI=1S/C22H29F5O3/c1-2-3-4-5-14-12-28-21(29-13-14)15-6-8-16(9-7-15)22(26,27)30-17-10-18(23)20(25)19(24)11-17/h10-11,14-16,21H,2-9,12-13H2,1H3
InChIKey
UYAQABLFCDGVRI-UHFFFAOYSA-N
Compound name
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-pentyl-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

436.20367 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.21095 208.0
[M+Na]+ 459.19289 211.9
[M-H]- 435.19639 210.6
[M+NH4]+ 454.23749 214.5
[M+K]+ 475.16683 208.6
[M+H-H2O]+ 419.20093 194.4
[M+HCOO]- 481.20187 213.9
[M+CH3COO]- 495.21752 230.2
[M+Na-2H]- 457.17834 203.6
[M]+ 436.20312 199.9
[M]- 436.20422 199.9
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