PubChemLite - 1293395-67-1 (C22H22FN7O)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1N2C=NC(=C2C3=NC(=NC=C3)N)C4=CC=C(C=C4)F)CC5=NOC=C5

InChI

InChI=1S/C22H22FN7O/c23-16-3-1-15(2-4-16)20-21(19-5-9-25-22(24)27-19)30(14-26-20)18-6-10-29(11-7-18)13-17-8-12-31-28-17/h1-5,8-9,12,14,18H,6-7,10-11,13H2,(H2,24,25,27)

InChIKey

XPWHRQHBPRSUAW-UHFFFAOYSA-N

Compound name

4-[5-(4-fluorophenyl)-3-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]imidazol-4-yl]pyrimidin-2-amine

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]+	420.19426	197.3
[M+Na]+	442.17620	205.6
[M-H]-	418.17970	205.3
[M+NH4]+	437.22080	200.2
[M+K]+	458.15014	197.9
[M+H-H2O]+	402.18424	182.7
[M+HCOO]-	464.18518	211.6
[M+CH3COO]-	478.20083	204.8
[M+Na-2H]-	440.16165	195.1
[M]+	419.18643	194.7
[M]-	419.18753	194.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.19426

197.3

[M+Na]+

442.17620

205.6

[M-H]-

418.17970

205.3

[M+NH4]+

437.22080

200.2

[M+K]+

458.15014

197.9

[M+H-H2O]+

402.18424

182.7

[M+HCOO]-

464.18518

211.6

[M+CH3COO]-

478.20083

204.8

[M+Na-2H]-

440.16165

195.1

[M]+

419.18643

194.7

[M]-

419.18753

194.7

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

1293395-67-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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