PubChemLite - Chembl435499 (C23H25ClF3N3O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1CNC(=O)CNC(=O)C2=CC(=CC=C2)C(F)(F)F)CC3=CC=C(C=C3)Cl

InChI

InChI=1S/C23H25ClF3N3O2/c24-20-6-4-17(5-7-20)15-30-10-8-16(9-11-30)13-28-21(31)14-29-22(32)18-2-1-3-19(12-18)23(25,26)27/h1-7,12,16H,8-11,13-15H2,(H,28,31)(H,29,32)

InChIKey

CWZJJBPBNGCRNL-UHFFFAOYSA-N

Compound name

N-[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-3-(trifluoromethyl)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]+	468.16603	209.0
[M+Na]+	490.14797	212.2
[M-H]-	466.15147	211.7
[M+NH4]+	485.19257	215.3
[M+K]+	506.12191	204.8
[M+H-H2O]+	450.15601	196.3
[M+HCOO]-	512.15695	217.5
[M+CH3COO]-	526.17260	236.1
[M+Na-2H]-	488.13342	207.2
[M]+	467.15820	203.5
[M]-	467.15930	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.16603

209.0

[M+Na]+

490.14797

212.2

[M-H]-

466.15147

211.7

[M+NH4]+

485.19257

215.3

[M+K]+

506.12191

204.8

[M+H-H2O]+

450.15601

196.3

[M+HCOO]-

512.15695

217.5

[M+CH3COO]-

526.17260

236.1

[M+Na-2H]-

488.13342

207.2

[M]+

467.15820

203.5

[M]-

467.15930

203.5

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

Chembl435499

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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