PubChemLite - Schembl6814566 (C21H26ClN5O2S2)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2)NC(=O)CSCCN(C)C)Cl

InChI

InChI=1S/C21H26ClN5O2S2/c1-14(28)23-15-4-6-16(7-5-15)24-21(30)25-17-8-9-19(18(22)12-17)26-20(29)13-31-11-10-27(2)3/h4-9,12H,10-11,13H2,1-3H3,(H,23,28)(H,26,29)(H2,24,25,30)

InChIKey

HBIRRFDFHSPBEI-UHFFFAOYSA-N

Compound name

N-[4-[(4-acetamidophenyl)carbamothioylamino]-2-chlorophenyl]-2-[2-(dimethylamino)ethylsulfanyl]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]+	480.12892	209.9
[M+Na]+	502.11086	211.7
[M-H]-	478.11436	215.8
[M+NH4]+	497.15546	217.8
[M+K]+	518.08480	204.7
[M+H-H2O]+	462.11890	201.0
[M+HCOO]-	524.11984	219.2
[M+CH3COO]-	538.13549	247.3
[M+Na-2H]-	500.09631	208.5
[M]+	479.12109	213.7
[M]-	479.12219	213.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.12892

209.9

[M+Na]+

502.11086

211.7

[M-H]-

478.11436

215.8

[M+NH4]+

497.15546

217.8

[M+K]+

518.08480

204.7

[M+H-H2O]+

462.11890

201.0

[M+HCOO]-

524.11984

219.2

[M+CH3COO]-

538.13549

247.3

[M+Na-2H]-

500.09631

208.5

[M]+

479.12109

213.7

[M]-

479.12219

213.7

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

Schembl6814566

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe