PubChemLite - Schembl6819688 (C22H26ClN5O2S)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2)NC(=O)CN3CCCCC3)Cl

InChI

InChI=1S/C22H26ClN5O2S/c1-15(29)24-16-5-7-17(8-6-16)25-22(31)26-18-9-10-20(19(23)13-18)27-21(30)14-28-11-3-2-4-12-28/h5-10,13H,2-4,11-12,14H2,1H3,(H,24,29)(H,27,30)(H2,25,26,31)

InChIKey

KRKRPNJMSQVVHV-UHFFFAOYSA-N

Compound name

N-[4-[(4-acetamidophenyl)carbamothioylamino]-2-chlorophenyl]-2-piperidin-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]+	460.15685	205.7
[M+Na]+	482.13879	207.0
[M-H]-	458.14229	212.3
[M+NH4]+	477.18339	212.3
[M+K]+	498.11273	200.3
[M+H-H2O]+	442.14683	196.2
[M+HCOO]-	504.14777	215.6
[M+CH3COO]-	518.16342	238.6
[M+Na-2H]-	480.12424	204.7
[M]+	459.14902	203.2
[M]-	459.15012	203.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.15685

205.7

[M+Na]+

482.13879

207.0

[M-H]-

458.14229

212.3

[M+NH4]+

477.18339

212.3

[M+K]+

498.11273

200.3

[M+H-H2O]+

442.14683

196.2

[M+HCOO]-

504.14777

215.6

[M+CH3COO]-

518.16342

238.6

[M+Na-2H]-

480.12424

204.7

[M]+

459.14902

203.2

[M]-

459.15012

203.2

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

Schembl6819688

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe