PubChemLite - 57645-29-1 (C22H23ClF3N3O3)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1C(=O)NC2CCN(CC2)CC3=CC=CC=C3)Cl)NC(=O)C(F)(F)F

InChI

InChI=1S/C22H23ClF3N3O3/c1-32-19-12-18(28-21(31)22(24,25)26)17(23)11-16(19)20(30)27-15-7-9-29(10-8-15)13-14-5-3-2-4-6-14/h2-6,11-12,15H,7-10,13H2,1H3,(H,27,30)(H,28,31)

InChIKey

ZHOGEZBRDQEEMX-UHFFFAOYSA-N

Compound name

N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzamide

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]+	470.14528	207.6
[M+Na]+	492.12722	212.0
[M-H]-	468.13072	211.0
[M+NH4]+	487.17182	214.1
[M+K]+	508.10116	205.7
[M+H-H2O]+	452.13526	195.2
[M+HCOO]-	514.13620	216.7
[M+CH3COO]-	528.15185	236.7
[M+Na-2H]-	490.11267	205.9
[M]+	469.13745	203.6
[M]-	469.13855	203.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.14528

207.6

[M+Na]+

492.12722

212.0

[M-H]-

468.13072

211.0

[M+NH4]+

487.17182

214.1

[M+K]+

508.10116

205.7

[M+H-H2O]+

452.13526

195.2

[M+HCOO]-

514.13620

216.7

[M+CH3COO]-

528.15185

236.7

[M+Na-2H]-

490.11267

205.9

[M]+

469.13745

203.6

[M]-

469.13855

203.6

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

57645-29-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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