PubChemLite - M.g. 16249 (C31H36ClN3O)

Structural Information

Molecular Formula

SMILES

C1CC(N(C(=O)C1)CCCN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl)C5=CC=CC=C5

InChI

InChI=1S/C31H36ClN3O/c32-28-17-15-27(16-18-28)31(26-11-5-2-6-12-26)34-23-21-33(22-24-34)19-8-20-35-29(13-7-14-30(35)36)25-9-3-1-4-10-25/h1-6,9-12,15-18,29,31H,7-8,13-14,19-24H2

InChIKey

DSTQKCPIZJTDRG-UHFFFAOYSA-N

Compound name

1-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]-6-phenylpiperidin-2-one

Related CIDs

2D Structure

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]+	502.26198	227.3
[M+Na]+	524.24392	227.7
[M-H]-	500.24742	234.7
[M+NH4]+	519.28852	228.2
[M+K]+	540.21786	218.0
[M+H-H2O]+	484.25196	210.8
[M+HCOO]-	546.25290	230.8
[M+CH3COO]-	560.26855	230.1
[M+Na-2H]-	522.22937	222.4
[M]+	501.25415	220.2
[M]-	501.25525	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.26198

227.3

[M+Na]+

524.24392

227.7

[M-H]-

500.24742

234.7

[M+NH4]+

519.28852

228.2

[M+K]+

540.21786

218.0

[M+H-H2O]+

484.25196

210.8

[M+HCOO]-

546.25290

230.8

[M+CH3COO]-

560.26855

230.1

[M+Na-2H]-

522.22937

222.4

[M]+

501.25415

220.2

[M]-

501.25525

220.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

M.g. 16249

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe