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

Structural Information

Molecular Formula

SMILES

CCN1C(=O)/C(=C/C2=C(N=C3C=CC=CN3C2=O)N4CCN(CC4)CC5=CC=CC=C5)/SC1=S

InChI

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

InChIKey

HDEOGWDCSDCESU-SILNSSARSA-N

Compound name

(5Z)-5-[[2-(4-benzylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-ethyl-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	217.4
[M+Na]+	514.13418	226.2
[M-H]-	490.13768	223.5
[M+NH4]+	509.17878	221.6
[M+K]+	530.10812	215.6
[M+H-H2O]+	474.14222	207.2
[M+HCOO]-	536.14316	219.4
[M+CH3COO]-	550.15881	222.9
[M+Na-2H]-	512.11963	211.2
[M]+	491.14441	216.3
[M]-	491.14551	216.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.15224

217.4

[M+Na]+

514.13418

226.2

[M-H]-

490.13768

223.5

[M+NH4]+

509.17878

221.6

[M+K]+

530.10812

215.6

[M+H-H2O]+

474.14222

207.2

[M+HCOO]-

536.14316

219.4

[M+CH3COO]-

550.15881

222.9

[M+Na-2H]-

512.11963

211.2

[M]+

491.14441

216.3

[M]-

491.14551

216.3

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

2-(4-benzyl-1-piperazinyl)-3-[(z)-(3-ethyl-4-oxo-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