PubChemLite - 1184919-23-0 (C22H27N7O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO

InChI

InChI=1S/C22H27N7O2S/c1-15-5-3-4-6-17(15)26-21(31)18-14-23-22(32-18)27-19-13-20(25-16(2)24-19)29-9-7-28(8-10-29)11-12-30/h3-6,13-14,30H,7-12H2,1-2H3,(H,26,31)(H,23,24,25,27)

InChIKey

AMOFUFYOLNJZBB-UHFFFAOYSA-N

Compound name

2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-methylphenyl)-1,3-thiazole-5-carboxamide

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]+	454.20198	205.4
[M+Na]+	476.18392	210.6
[M-H]-	452.18742	210.6
[M+NH4]+	471.22852	208.2
[M+K]+	492.15786	202.8
[M+H-H2O]+	436.19196	193.8
[M+HCOO]-	498.19290	215.1
[M+CH3COO]-	512.20855	211.2
[M+Na-2H]-	474.16937	203.5
[M]+	453.19415	203.9
[M]-	453.19525	203.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.20198

205.4

[M+Na]+

476.18392

210.6

[M-H]-

452.18742

210.6

[M+NH4]+

471.22852

208.2

[M+K]+

492.15786

202.8

[M+H-H2O]+

436.19196

193.8

[M+HCOO]-

498.19290

215.1

[M+CH3COO]-

512.20855

211.2

[M+Na-2H]-

474.16937

203.5

[M]+

453.19415

203.9

[M]-

453.19525

203.9

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

1184919-23-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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