PubChemLite - 4-piperidinecarboxamide, n-(3,4-dichlorophenyl)-1-(methylsulfonyl)-n-[3-[4-[[4-(trifluoromethyl)phenyl]methyl]-1-piperidinyl]propyl]- (C29H36Cl2F3N3O3S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)N1CCC(CC1)C(=O)N(CCCN2CCC(CC2)CC3=CC=C(C=C3)C(F)(F)F)C4=CC(=C(C=C4)Cl)Cl

InChI

InChI=1S/C29H36Cl2F3N3O3S/c1-41(39,40)36-17-11-23(12-18-36)28(38)37(25-7-8-26(30)27(31)20-25)14-2-13-35-15-9-22(10-16-35)19-21-3-5-24(6-4-21)29(32,33)34/h3-8,20,22-23H,2,9-19H2,1H3

InChIKey

IFAPYXPUOMJTET-UHFFFAOYSA-N

Compound name

N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide

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]+	634.18794	241.0
[M+Na]+	656.16988	243.0
[M-H]-	632.17338	245.2
[M+NH4]+	651.21448	241.2
[M+K]+	672.14382	235.5
[M+H-H2O]+	616.17792	227.5
[M+HCOO]-	678.17886	233.1
[M+CH3COO]-	692.19451	261.5
[M+Na-2H]-	654.15533	234.9
[M]+	633.18011	239.0
[M]-	633.18121	239.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

634.18794

241.0

[M+Na]+

656.16988

243.0

[M-H]-

632.17338

245.2

[M+NH4]+

651.21448

241.2

[M+K]+

672.14382

235.5

[M+H-H2O]+

616.17792

227.5

[M+HCOO]-

678.17886

233.1

[M+CH3COO]-

692.19451

261.5

[M+Na-2H]-

654.15533

234.9

[M]+

633.18011

239.0

[M]-

633.18121

239.0

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

4-piperidinecarboxamide, n-(3,4-dichlorophenyl)-1-(methylsulfonyl)-n-[3-[4-[[4-(trifluoromethyl)phenyl]methyl]-1-piperidinyl]propyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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