PubChemLite - 2-({5-chloro-2-[(2-methoxy-4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl}amino)-n-methylbenzamide (C23H25ClN6O3)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=CC=CC=C1NC2=NC(=NC=C2Cl)NC3=C(C=C(C=C3)N4CCOCC4)OC

InChI

InChI=1S/C23H25ClN6O3/c1-25-22(31)16-5-3-4-6-18(16)27-21-17(24)14-26-23(29-21)28-19-8-7-15(13-20(19)32-2)30-9-11-33-12-10-30/h3-8,13-14H,9-12H2,1-2H3,(H,25,31)(H2,26,27,28,29)

InChIKey

UYJNQQDJUOUFQJ-UHFFFAOYSA-N

Compound name

2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide

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]+	469.17494	213.1
[M+Na]+	491.15688	217.4
[M-H]-	467.16038	221.6
[M+NH4]+	486.20148	214.7
[M+K]+	507.13082	212.0
[M+H-H2O]+	451.16492	199.3
[M+HCOO]-	513.16586	225.5
[M+CH3COO]-	527.18151	219.2
[M+Na-2H]-	489.14233	215.7
[M]+	468.16711	213.0
[M]-	468.16821	213.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.17494

213.1

[M+Na]+

491.15688

217.4

[M-H]-

467.16038

221.6

[M+NH4]+

486.20148

214.7

[M+K]+

507.13082

212.0

[M+H-H2O]+

451.16492

199.3

[M+HCOO]-

513.16586

225.5

[M+CH3COO]-

527.18151

219.2

[M+Na-2H]-

489.14233

215.7

[M]+

468.16711

213.0

[M]-

468.16821

213.0

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

2-({5-chloro-2-[(2-methoxy-4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl}amino)-n-methylbenzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe