PubChemLite - Schembl6814262 (C21H24ClN5O2S2)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2)NC(=O)CN3CCSCC3)Cl

InChI

InChI=1S/C21H24ClN5O2S2/c1-14(28)23-15-2-4-16(5-3-15)24-21(30)25-17-6-7-19(18(22)12-17)26-20(29)13-27-8-10-31-11-9-27/h2-7,12H,8-11,13H2,1H3,(H,23,28)(H,26,29)(H2,24,25,30)

InChIKey

FPGQFXIHEZUKBX-UHFFFAOYSA-N

Compound name

N-[4-[(4-acetamidophenyl)carbamothioylamino]-2-chlorophenyl]-2-thiomorpholin-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]+	478.11328	203.0
[M+Na]+	500.09522	204.5
[M-H]-	476.09872	208.8
[M+NH4]+	495.13982	209.1
[M+K]+	516.06916	196.4
[M+H-H2O]+	460.10326	194.4
[M+HCOO]-	522.10420	207.7
[M+CH3COO]-	536.11985	239.1
[M+Na-2H]-	498.08067	202.7
[M]+	477.10545	201.0
[M]-	477.10655	201.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.11328

203.0

[M+Na]+

500.09522

204.5

[M-H]-

476.09872

208.8

[M+NH4]+

495.13982

209.1

[M+K]+

516.06916

196.4

[M+H-H2O]+

460.10326

194.4

[M+HCOO]-

522.10420

207.7

[M+CH3COO]-

536.11985

239.1

[M+Na-2H]-

498.08067

202.7

[M]+

477.10545

201.0

[M]-

477.10655

201.0

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

Schembl6814262

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe