CID 134241673

Tfpo-cf2-4dodfp

Structural Information

Molecular Formula
C21H19F7O3
SMILES
CCCCC1COC(OC1)C2=CC(=C(C(=C2)F)C(OC3=CC(=C(C(=C3)F)F)F)(F)F)F
InChI
InChI=1S/C21H19F7O3/c1-2-3-4-11-9-29-20(30-10-11)12-5-14(22)18(15(23)6-12)21(27,28)31-13-7-16(24)19(26)17(25)8-13/h5-8,11,20H,2-4,9-10H2,1H3
InChIKey
YONBKYRSIXVMTK-UHFFFAOYSA-N
Compound name
5-butyl-2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

452.12225 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.12953 208.0
[M+Na]+ 475.11147 217.3
[M-H]- 451.11497 210.0
[M+NH4]+ 470.15607 214.4
[M+K]+ 491.08541 212.9
[M+H-H2O]+ 435.11951 192.7
[M+HCOO]- 497.12045 216.2
[M+CH3COO]- 511.13610 234.0
[M+Na-2H]- 473.09692 204.1
[M]+ 452.12170 202.2
[M]- 452.12280 202.2
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