PubChemLite - 147296-97-7 (C25H30ClN5O3S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C2C(=NC(=C1)C)N=C(N(C2=O)C)SCCCN3CCN(CC3)C4=CC=CC=C4Cl

InChI

InChI=1S/C25H30ClN5O3S/c1-4-34-24(33)18-16-17(2)27-22-21(18)23(32)29(3)25(28-22)35-15-7-10-30-11-13-31(14-12-30)20-9-6-5-8-19(20)26/h5-6,8-9,16H,4,7,10-15H2,1-3H3

InChIKey

CFCSZZVMUXTGPE-UHFFFAOYSA-N

Compound name

ethyl 2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propylsulfanyl]-3,7-dimethyl-4-oxopyrido[2,3-d]pyrimidine-5-carboxylate

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]+	516.18308	223.2
[M+Na]+	538.16502	230.9
[M-H]-	514.16852	226.2
[M+NH4]+	533.20962	225.0
[M+K]+	554.13896	222.4
[M+H-H2O]+	498.17306	210.7
[M+HCOO]-	560.17400	224.0
[M+CH3COO]-	574.18965	228.2
[M+Na-2H]-	536.15047	219.7
[M]+	515.17525	228.9
[M]-	515.17635	228.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.18308

223.2

[M+Na]+

538.16502

230.9

[M-H]-

514.16852

226.2

[M+NH4]+

533.20962

225.0

[M+K]+

554.13896

222.4

[M+H-H2O]+

498.17306

210.7

[M+HCOO]-

560.17400

224.0

[M+CH3COO]-

574.18965

228.2

[M+Na-2H]-

536.15047

219.7

[M]+

515.17525

228.9

[M]-

515.17635

228.9

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

147296-97-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe