CID 9954540

Ssr-504734 free base

Structural Information

Molecular Formula
C20H20ClF3N2O
SMILES
C1CCN[C@@H](C1)[C@H](C2=CC=CC=C2)NC(=O)C3=C(C(=CC=C3)C(F)(F)F)Cl
InChI
InChI=1S/C20H20ClF3N2O/c21-17-14(9-6-10-15(17)20(22,23)24)19(27)26-18(13-7-2-1-3-8-13)16-11-4-5-12-25-16/h1-3,6-10,16,18,25H,4-5,11-12H2,(H,26,27)/t16-,18-/m0/s1
InChIKey
MEZRZVWPLXVLSO-WMZOPIPTSA-N
Compound name
2-chloro-N-[(S)-phenyl-[(2S)-piperidin-2-yl]methyl]-3-(trifluoromethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

32
References

31
Patents

396.1216 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.12888 189.4
[M+Na]+ 419.11082 193.4
[M-H]- 395.11432 191.0
[M+NH4]+ 414.15542 198.2
[M+K]+ 435.08476 185.4
[M+H-H2O]+ 379.11886 177.8
[M+HCOO]- 441.11980 196.1
[M+CH3COO]- 455.13545 218.0
[M+Na-2H]- 417.09627 188.7
[M]+ 396.12105 180.7
[M]- 396.12215 180.7
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