PubChemLite - N-(2-chloroethyl)-2-[4-[2-methylsulfanyl-6-(4-morpholinoanilino)pyrimidin-4-yl]piperazin-1-yl]acetamide (C23H32ClN7O2S)

Structural Information

Molecular Formula

SMILES

CSC1=NC(=CC(=N1)N2CCN(CC2)CC(=O)NCCCl)NC3=CC=C(C=C3)N4CCOCC4

InChI

InChI=1S/C23H32ClN7O2S/c1-34-23-27-20(26-18-2-4-19(5-3-18)30-12-14-33-15-13-30)16-21(28-23)31-10-8-29(9-11-31)17-22(32)25-7-6-24/h2-5,16H,6-15,17H2,1H3,(H,25,32)(H,26,27,28)

InChIKey

BEZBQCBILBWYND-UHFFFAOYSA-N

Compound name

N-(2-chloroethyl)-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]+	506.20995	216.7
[M+Na]+	528.19189	218.6
[M-H]-	504.19539	220.9
[M+NH4]+	523.23649	215.0
[M+K]+	544.16583	211.6
[M+H-H2O]+	488.19993	203.1
[M+HCOO]-	550.20087	216.9
[M+CH3COO]-	564.21652	219.8
[M+Na-2H]-	526.17734	215.1
[M]+	505.20212	214.1
[M]-	505.20322	214.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.20995

216.7

[M+Na]+

528.19189

218.6

[M-H]-

504.19539

220.9

[M+NH4]+

523.23649

215.0

[M+K]+

544.16583

211.6

[M+H-H2O]+

488.19993

203.1

[M+HCOO]-

550.20087

216.9

[M+CH3COO]-

564.21652

219.8

[M+Na-2H]-

526.17734

215.1

[M]+

505.20212

214.1

[M]-

505.20322

214.1

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

N-(2-chloroethyl)-2-[4-[2-methylsulfanyl-6-(4-morpholinoanilino)pyrimidin-4-yl]piperazin-1-yl]acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe