PubChemLite - 109758-31-8 (C31H35F2N3O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C31H35F2N3O/c32-27-14-10-25(11-15-27)31(26-12-16-28(33)17-13-26)35-22-20-34(21-23-35)18-5-19-36-29(8-4-9-30(36)37)24-6-2-1-3-7-24/h1-3,6-7,10-17,29,31H,4-5,8-9,18-23H2

InChIKey

RVKCUBXVIDKQQO-UHFFFAOYSA-N

Compound name

1-[3-[4-[bis(4-fluorophenyl)methyl]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]+	504.28208	229.6
[M+Na]+	526.26402	230.4
[M-H]-	502.26752	235.1
[M+NH4]+	521.30862	229.7
[M+K]+	542.23796	220.6
[M+H-H2O]+	486.27206	211.3
[M+HCOO]-	548.27300	235.5
[M+CH3COO]-	562.28865	231.9
[M+Na-2H]-	524.24947	223.0
[M]+	503.27425	218.5
[M]-	503.27535	218.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.28208

229.6

[M+Na]+

526.26402

230.4

[M-H]-

502.26752

235.1

[M+NH4]+

521.30862

229.7

[M+K]+

542.23796

220.6

[M+H-H2O]+

486.27206

211.3

[M+HCOO]-

548.27300

235.5

[M+CH3COO]-

562.28865

231.9

[M+Na-2H]-

524.24947

223.0

[M]+

503.27425

218.5

[M]-

503.27535

218.5

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

109758-31-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe