CID 3065197

2-piperidinone, 3-phenyl-4-(4-(trifluoromethyl)phenyl)-, trans-

Structural Information

Molecular Formula
C18H16F3NO
SMILES
C1CNC(=O)[C@@H]([C@H]1C2=CC=C(C=C2)C(F)(F)F)C3=CC=CC=C3
InChI
InChI=1S/C18H16F3NO/c19-18(20,21)14-8-6-12(7-9-14)15-10-11-22-17(23)16(15)13-4-2-1-3-5-13/h1-9,15-16H,10-11H2,(H,22,23)/t15-,16-/m1/s1
InChIKey
KIRNHVYOKKYVNG-HZPDHXFCSA-N
Compound name
(3S,4S)-3-phenyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

319.1184 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.12568 173.3
[M+Na]+ 342.10762 179.8
[M-H]- 318.11112 175.8
[M+NH4]+ 337.15222 185.0
[M+K]+ 358.08156 172.7
[M+H-H2O]+ 302.11566 161.7
[M+HCOO]- 364.11660 186.0
[M+CH3COO]- 378.13225 203.6
[M+Na-2H]- 340.09307 174.8
[M]+ 319.11785 163.5
[M]- 319.11895 163.5
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