PubChemLite - Schembl6819431 (C21H24ClN5O2S)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2)NC(=O)CN3CCCC3)Cl

InChI

InChI=1S/C21H24ClN5O2S/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)13-27-10-2-3-11-27/h4-9,12H,2-3,10-11,13H2,1H3,(H,23,28)(H,26,29)(H2,24,25,30)

InChIKey

JCGDVDIYOPOZFD-UHFFFAOYSA-N

Compound name

N-[4-[(4-acetamidophenyl)carbamothioylamino]-2-chlorophenyl]-2-pyrrolidin-1-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]+	446.14118	204.7
[M+Na]+	468.12312	207.4
[M-H]-	444.12662	212.5
[M+NH4]+	463.16772	214.0
[M+K]+	484.09706	200.9
[M+H-H2O]+	428.13116	195.9
[M+HCOO]-	490.13210	217.2
[M+CH3COO]-	504.14775	234.9
[M+Na-2H]-	466.10857	202.4
[M]+	445.13335	204.2
[M]-	445.13445	204.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.14118

204.7

[M+Na]+

468.12312

207.4

[M-H]-

444.12662

212.5

[M+NH4]+

463.16772

214.0

[M+K]+

484.09706

200.9

[M+H-H2O]+

428.13116

195.9

[M+HCOO]-

490.13210

217.2

[M+CH3COO]-

504.14775

234.9

[M+Na-2H]-

466.10857

202.4

[M]+

445.13335

204.2

[M]-

445.13445

204.2

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

Schembl6819431

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe