CID 3065190

107234-91-3

Structural Information

Molecular Formula

C₁₇H₁₆ClNO

SMILES

C1CNC(=O)[C@@H]([C@@H]1C2=CC=CC=C2)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C17H16ClNO/c18-14-8-6-13(7-9-14)16-15(10-11-19-17(16)20)12-4-2-1-3-5-12/h1-9,15-16H,10-11H2,(H,19,20)/t15-,16+/m0/s1

InChIKey

GXMMERGBGMKTND-JKSUJKDBSA-N

Compound name

(3S,4R)-3-(4-chlorophenyl)-4-phenylpiperidin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 285.09204 Da
Monoisotopic Mass: 3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	286.099316	165.4
[M+Na]+	308.081258	172.4
[M-H]-	284.084764	171.6
[M+NH4]+	303.125863	179.5
[M+K]+	324.055198	164.9
[M+H-H2O]+	268.089300	156.8
[M+HCOO]-	330.090241	178.7
[M+CH3COO]-	344.105891	175.8
[M+Na-2H]-	306.066706	168.1
[M]+	285.09149142	161.3
[M]-	285.09258858	161.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe