CID 9865223

Brl-52656

Structural Information

Molecular Formula
C19H25F3N2O
SMILES
C1CCN([C@@H](C1)CN2CCCC2)C(=O)CC3=CC=C(C=C3)C(F)(F)F
InChI
InChI=1S/C19H25F3N2O/c20-19(21,22)16-8-6-15(7-9-16)13-18(25)24-12-2-1-5-17(24)14-23-10-3-4-11-23/h6-9,17H,1-5,10-14H2/t17-/m0/s1
InChIKey
RFTWMVGLYKJUCZ-KRWDZBQOSA-N
Compound name
1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

4
Patents

354.1919 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.19918 185.5
[M+Na]+ 377.18112 188.5
[M-H]- 353.18462 186.8
[M+NH4]+ 372.22572 196.6
[M+K]+ 393.15506 183.1
[M+H-H2O]+ 337.18916 173.0
[M+HCOO]- 399.19010 195.0
[M+CH3COO]- 413.20575 211.2
[M+Na-2H]- 375.16657 181.8
[M]+ 354.19135 175.3
[M]- 354.19245 175.3
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