CID 118857932

Tfpo-cf2-5dodfp

Structural Information

Molecular Formula
C22H21F7O3
SMILES
CCCCCC1COC(OC1)C2=CC(=C(C(=C2)F)C(OC3=CC(=C(C(=C3)F)F)F)(F)F)F
InChI
InChI=1S/C22H21F7O3/c1-2-3-4-5-12-10-30-21(31-11-12)13-6-15(23)19(16(24)7-13)22(28,29)32-14-8-17(25)20(27)18(26)9-14/h6-9,12,21H,2-5,10-11H2,1H3
InChIKey
YNYOMYIJCBSJLM-UHFFFAOYSA-N
Compound name
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

466.13788 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.14516 212.7
[M+Na]+ 489.12710 221.5
[M-H]- 465.13060 214.5
[M+NH4]+ 484.17170 218.6
[M+K]+ 505.10104 216.9
[M+H-H2O]+ 449.13514 197.2
[M+HCOO]- 511.13608 220.6
[M+CH3COO]- 525.15173 236.9
[M+Na-2H]- 487.11255 208.3
[M]+ 466.13733 207.2
[M]- 466.13843 207.2
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