PubChemLite - Schembl6811220 (C28H32ClN5OS)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)NC(=S)NC3=CC(=C(C=C3)N(C)C4CCN(CC4)C)Cl

InChI

InChI=1S/C28H32ClN5OS/c1-19-6-4-5-7-24(19)27(35)30-20-8-10-21(11-9-20)31-28(36)32-22-12-13-26(25(29)18-22)34(3)23-14-16-33(2)17-15-23/h4-13,18,23H,14-17H2,1-3H3,(H,30,35)(H2,31,32,36)

InChIKey

XUYGKPABAXLTML-UHFFFAOYSA-N

Compound name

N-[4-[[3-chloro-4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]carbamothioylamino]phenyl]-2-methylbenzamide

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]+	522.20888	224.5
[M+Na]+	544.19082	226.5
[M-H]-	520.19432	235.2
[M+NH4]+	539.23542	229.2
[M+K]+	560.16476	219.1
[M+H-H2O]+	504.19886	213.3
[M+HCOO]-	566.19980	234.6
[M+CH3COO]-	580.21545	229.8
[M+Na-2H]-	542.17627	222.1
[M]+	521.20105	223.7
[M]-	521.20215	223.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.20888

224.5

[M+Na]+

544.19082

226.5

[M-H]-

520.19432

235.2

[M+NH4]+

539.23542

229.2

[M+K]+

560.16476

219.1

[M+H-H2O]+

504.19886

213.3

[M+HCOO]-

566.19980

234.6

[M+CH3COO]-

580.21545

229.8

[M+Na-2H]-

542.17627

222.1

[M]+

521.20105

223.7

[M]-

521.20215

223.7

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

Schembl6811220

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe