CID 9954540

Ssr504734

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

34
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.