PubChemLite - Apinocaltamide (C22H18F3N5O)

Structural Information

Molecular Formula

SMILES

C1CC1(C2=CC=C(C=C2)CC(=O)NC3=NN(C=C3)CC4=NC=C(C=C4)C#N)C(F)(F)F

InChI

InChI=1S/C22H18F3N5O/c23-22(24,25)21(8-9-21)17-4-1-15(2-5-17)11-20(31)28-19-7-10-30(29-19)14-18-6-3-16(12-26)13-27-18/h1-7,10,13H,8-9,11,14H2,(H,28,29,31)

InChIKey

LSYANGLAZUZYFX-UHFFFAOYSA-N

Compound name

N-[1-[(5-cyanopyridin-2-yl)methyl]pyrazol-3-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide

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]+	426.15361	192.6
[M+Na]+	448.13555	206.8
[M-H]-	424.13905	196.7
[M+NH4]+	443.18015	197.3
[M+K]+	464.10949	195.0
[M+H-H2O]+	408.14359	176.2
[M+HCOO]-	470.14453	206.7
[M+CH3COO]-	484.16018	200.0
[M+Na-2H]-	446.12100	194.8
[M]+	425.14578	188.2
[M]-	425.14688	188.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.15361

192.6

[M+Na]+

448.13555

206.8

[M-H]-

424.13905

196.7

[M+NH4]+

443.18015

197.3

[M+K]+

464.10949

195.0

[M+H-H2O]+

408.14359

176.2

[M+HCOO]-

470.14453

206.7

[M+CH3COO]-

484.16018

200.0

[M+Na-2H]-

446.12100

194.8

[M]+

425.14578

188.2

[M]-

425.14688

188.2

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

Apinocaltamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe