CID 42642516

2-(4-(2-propoxy-4-(trifluoromethyl)phenoxy)piperidin-1-yl)-5-(trifluoromethyl)pyridine

Structural Information

Molecular Formula
C21H22F6N2O2
SMILES
CCCOC1=C(C=CC(=C1)C(F)(F)F)OC2CCN(CC2)C3=NC=C(C=C3)C(F)(F)F
InChI
InChI=1S/C21H22F6N2O2/c1-2-11-30-18-12-14(20(22,23)24)3-5-17(18)31-16-7-9-29(10-8-16)19-6-4-15(13-28-19)21(25,26)27/h3-6,12-13,16H,2,7-11H2,1H3
InChIKey
PNCBJLKMTLPQDB-UHFFFAOYSA-N
Compound name
2-[4-[2-propoxy-4-(trifluoromethyl)phenoxy]piperidin-1-yl]-5-(trifluoromethyl)pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

448.15854 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.16582 206.9
[M+Na]+ 471.14776 213.4
[M-H]- 447.15126 205.2
[M+NH4]+ 466.19236 212.7
[M+K]+ 487.12170 206.7
[M+H-H2O]+ 431.15580 190.7
[M+HCOO]- 493.15674 213.5
[M+CH3COO]- 507.17239 229.5
[M+Na-2H]- 469.13321 205.5
[M]+ 448.15799 198.6
[M]- 448.15909 198.6
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