CID 64236451

3-amino-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-2-one

Structural Information

Molecular Formula
C13H15F3N2O
SMILES
C1CC(C(=O)N(C1)CC2=CC(=CC=C2)C(F)(F)F)N
InChI
InChI=1S/C13H15F3N2O/c14-13(15,16)10-4-1-3-9(7-10)8-18-6-2-5-11(17)12(18)19/h1,3-4,7,11H,2,5-6,8,17H2
InChIKey
JCGKFZHZUXCJFA-UHFFFAOYSA-N
Compound name
3-amino-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

272.11365 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.12093 163.6
[M+Na]+ 295.10287 171.8
[M+NH4]+ 290.14747 168.6
[M+K]+ 311.07681 166.4
[M-H]- 271.10637 162.1
[M+Na-2H]- 293.08832 167.2
[M]+ 272.11310 163.9
[M]- 272.11420 163.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe