PubChemLite - Schembl3038742 (C29H34ClN3O3S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)C1=CC=C(C=C1)CC2CCN(CC2)CCCN(C3=CC=CC=C3)C(=O)NC4=CC=C(C=C4)Cl

InChI

InChI=1S/C29H34ClN3O3S/c1-37(35,36)28-14-8-23(9-15-28)22-24-16-20-32(21-17-24)18-5-19-33(27-6-3-2-4-7-27)29(34)31-26-12-10-25(30)11-13-26/h2-4,6-15,24H,5,16-22H2,1H3,(H,31,34)

InChIKey

RSJDLQYOMBQLAK-UHFFFAOYSA-N

Compound name

3-(4-chlorophenyl)-1-[3-[4-[(4-methylsulfonylphenyl)methyl]piperidin-1-yl]propyl]-1-phenylurea

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]+	540.20818	228.1
[M+Na]+	562.19012	229.9
[M-H]-	538.19362	238.4
[M+NH4]+	557.23472	232.1
[M+K]+	578.16406	223.0
[M+H-H2O]+	522.19816	216.5
[M+HCOO]-	584.19910	236.0
[M+CH3COO]-	598.21475	249.4
[M+Na-2H]-	560.17557	227.2
[M]+	539.20035	229.8
[M]-	539.20145	229.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.20818

228.1

[M+Na]+

562.19012

229.9

[M-H]-

538.19362

238.4

[M+NH4]+

557.23472

232.1

[M+K]+

578.16406

223.0

[M+H-H2O]+

522.19816

216.5

[M+HCOO]-

584.19910

236.0

[M+CH3COO]-

598.21475

249.4

[M+Na-2H]-

560.17557

227.2

[M]+

539.20035

229.8

[M]-

539.20145

229.8

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

Schembl3038742

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe