CID 132351

Nnc-09-0026

Structural Information

Molecular Formula
C25H33F3N2O
SMILES
CCCCN1CC[C@@H]([C@H](C1)COC2=CC=C(C=C2)C(F)(F)F)C3=CC=C(C=C3)N(C)C
InChI
InChI=1S/C25H33F3N2O/c1-4-5-15-30-16-14-24(19-6-10-22(11-7-19)29(2)3)20(17-30)18-31-23-12-8-21(9-13-23)25(26,27)28/h6-13,20,24H,4-5,14-18H2,1-3H3/t20-,24-/m1/s1
InChIKey
FRYUKTHFAUUZRK-HYBUGGRVSA-N
Compound name
4-[(3R,4S)-1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]-N,N-dimethylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

11
Patents

434.2545 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.26178 209.6
[M+Na]+ 457.24372 213.1
[M-H]- 433.24722 213.6
[M+NH4]+ 452.28832 217.8
[M+K]+ 473.21766 207.4
[M+H-H2O]+ 417.25176 195.6
[M+HCOO]- 479.25270 222.5
[M+CH3COO]- 493.26835 236.8
[M+Na-2H]- 455.22917 206.8
[M]+ 434.25395 205.5
[M]- 434.25505 205.5
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