PubChemLite - Schembl6815902 (C21H26ClN5OS)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2)N(C)C3CCN(C3)C)Cl

InChI

InChI=1S/C21H26ClN5OS/c1-14(28)23-15-4-6-16(7-5-15)24-21(29)25-17-8-9-20(19(22)12-17)27(3)18-10-11-26(2)13-18/h4-9,12,18H,10-11,13H2,1-3H3,(H,23,28)(H2,24,25,29)

InChIKey

RSVQHLYCQRUUSU-UHFFFAOYSA-N

Compound name

N-[4-[[3-chloro-4-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]carbamothioylamino]phenyl]acetamide

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]+	432.16194	204.4
[M+Na]+	454.14388	208.3
[M-H]-	430.14738	213.8
[M+NH4]+	449.18848	215.3
[M+K]+	470.11782	202.4
[M+H-H2O]+	414.15192	195.4
[M+HCOO]-	476.15286	217.8
[M+CH3COO]-	490.16851	237.4
[M+Na-2H]-	452.12933	201.1
[M]+	431.15411	205.4
[M]-	431.15521	205.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.16194

204.4

[M+Na]+

454.14388

208.3

[M-H]-

430.14738

213.8

[M+NH4]+

449.18848

215.3

[M+K]+

470.11782

202.4

[M+H-H2O]+

414.15192

195.4

[M+HCOO]-

476.15286

217.8

[M+CH3COO]-

490.16851

237.4

[M+Na-2H]-

452.12933

201.1

[M]+

431.15411

205.4

[M]-

431.15521

205.4

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

Schembl6815902

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe