PubChemLite - 2-(4-methyl-1-piperazinyl)-3-{(z)-[4-oxo-3-(1-phenylethyl)-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-4h-pyrido[1,2-a]pyrimidin-4-one (C25H25N5O2S2)

Structural Information

Molecular Formula

SMILES

CC(C1=CC=CC=C1)N2C(=O)/C(=C/C3=C(N=C4C=CC=CN4C3=O)N5CCN(CC5)C)/SC2=S

InChI

InChI=1S/C25H25N5O2S2/c1-17(18-8-4-3-5-9-18)30-24(32)20(34-25(30)33)16-19-22(28-14-12-27(2)13-15-28)26-21-10-6-7-11-29(21)23(19)31/h3-11,16-17H,12-15H2,1-2H3/b20-16-

InChIKey

VQSOHBCOFWHKJD-SILNSSARSA-N

Compound name

(5Z)-5-[[2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

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]+	492.15224	216.5
[M+Na]+	514.13418	224.8
[M-H]-	490.13768	222.7
[M+NH4]+	509.17878	220.6
[M+K]+	530.10812	214.9
[M+H-H2O]+	474.14222	206.7
[M+HCOO]-	536.14316	217.4
[M+CH3COO]-	550.15881	222.0
[M+Na-2H]-	512.11963	209.8
[M]+	491.14441	215.1
[M]-	491.14551	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.15224

216.5

[M+Na]+

514.13418

224.8

[M-H]-

490.13768

222.7

[M+NH4]+

509.17878

220.6

[M+K]+

530.10812

214.9

[M+H-H2O]+

474.14222

206.7

[M+HCOO]-

536.14316

217.4

[M+CH3COO]-

550.15881

222.0

[M+Na-2H]-

512.11963

209.8

[M]+

491.14441

215.1

[M]-

491.14551

215.1

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

2-(4-methyl-1-piperazinyl)-3-{(z)-[4-oxo-3-(1-phenylethyl)-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-4h-pyrido[1,2-a]pyrimidin-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe