PubChemLite - Schembl6816188 (C21H24ClN5O3S)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2)NC(=O)CN3CCOCC3)Cl

InChI

InChI=1S/C21H24ClN5O3S/c1-14(28)23-15-2-4-16(5-3-15)24-21(31)25-17-6-7-19(18(22)12-17)26-20(29)13-27-8-10-30-11-9-27/h2-7,12H,8-11,13H2,1H3,(H,23,28)(H,26,29)(H2,24,25,31)

InChIKey

FAXVLMOPZFGMDG-UHFFFAOYSA-N

Compound name

N-[4-[(4-acetamidophenyl)carbamothioylamino]-2-chlorophenyl]-2-morpholin-4-ylacetamide

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]+	462.13613	207.9
[M+Na]+	484.11807	209.6
[M-H]-	460.12157	215.4
[M+NH4]+	479.16267	213.1
[M+K]+	500.09201	204.6
[M+H-H2O]+	444.12611	198.2
[M+HCOO]-	506.12705	217.5
[M+CH3COO]-	520.14270	238.3
[M+Na-2H]-	482.10352	207.8
[M]+	461.12830	206.9
[M]-	461.12940	206.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.13613

207.9

[M+Na]+

484.11807

209.6

[M-H]-

460.12157

215.4

[M+NH4]+

479.16267

213.1

[M+K]+

500.09201

204.6

[M+H-H2O]+

444.12611

198.2

[M+HCOO]-

506.12705

217.5

[M+CH3COO]-

520.14270

238.3

[M+Na-2H]-

482.10352

207.8

[M]+

461.12830

206.9

[M]-

461.12940

206.9

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

Schembl6816188

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe