CID 3065198

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

Structural Information

Molecular Formula
C18H15ClF3NO
SMILES
C1CNC(=O)[C@@H]([C@H]1C2=CC(=C(C=C2)Cl)C(F)(F)F)C3=CC=CC=C3
InChI
InChI=1S/C18H15ClF3NO/c19-15-7-6-12(10-14(15)18(20,21)22)13-8-9-23-17(24)16(13)11-4-2-1-3-5-11/h1-7,10,13,16H,8-9H2,(H,23,24)/t13-,16-/m1/s1
InChIKey
NSDYYUSGJACMGU-CZUORRHYSA-N
Compound name
(3S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-3-phenylpiperidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

353.07944 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.08672 179.1
[M+Na]+ 376.06866 187.2
[M-H]- 352.07216 181.7
[M+NH4]+ 371.11326 190.7
[M+K]+ 392.04260 178.7
[M+H-H2O]+ 336.07670 168.0
[M+HCOO]- 398.07764 187.2
[M+CH3COO]- 412.09329 208.4
[M+Na-2H]- 374.05411 179.5
[M]+ 353.07889 172.2
[M]- 353.07999 172.2
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