PubChemLite - Schembl5815015 (C22H31N7O2S)

Structural Information

Molecular Formula

SMILES

CNC(=O)CN1CCN(CC1)C2=NC(=NC(=C2)NC3=CC=C(C=C3)N4CCOCC4)SC

InChI

InChI=1S/C22H31N7O2S/c1-23-21(30)16-27-7-9-29(10-8-27)20-15-19(25-22(26-20)32-2)24-17-3-5-18(6-4-17)28-11-13-31-14-12-28/h3-6,15H,7-14,16H2,1-2H3,(H,23,30)(H,24,25,26)

InChIKey

KEEALOQIECAMSD-UHFFFAOYSA-N

Compound name

N-methyl-2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]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]+	458.23326	209.1
[M+Na]+	480.21520	211.2
[M-H]-	456.21870	213.8
[M+NH4]+	475.25980	208.5
[M+K]+	496.18914	205.0
[M+H-H2O]+	440.22324	195.6
[M+HCOO]-	502.22418	214.2
[M+CH3COO]-	516.23983	213.1
[M+Na-2H]-	478.20065	208.3
[M]+	457.22543	204.1
[M]-	457.22653	204.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.23326

209.1

[M+Na]+

480.21520

211.2

[M-H]-

456.21870

213.8

[M+NH4]+

475.25980

208.5

[M+K]+

496.18914

205.0

[M+H-H2O]+

440.22324

195.6

[M+HCOO]-

502.22418

214.2

[M+CH3COO]-

516.23983

213.1

[M+Na-2H]-

478.20065

208.3

[M]+

457.22543

204.1

[M]-

457.22653

204.1

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

Schembl5815015

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe