PubChemLite - 3-[(z)-(3-benzyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-2-[4-(2-hydroxyethyl)-1-piperazinyl]-4h-pyrido[1,2-a]pyrimidin-4-one (C25H25N5O3S2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCO)C2=C(C(=O)N3C=CC=CC3=N2)/C=C\4/C(=O)N(C(=S)S4)CC5=CC=CC=C5

InChI

InChI=1S/C25H25N5O3S2/c31-15-14-27-10-12-28(13-11-27)22-19(23(32)29-9-5-4-8-21(29)26-22)16-20-24(33)30(25(34)35-20)17-18-6-2-1-3-7-18/h1-9,16,31H,10-15,17H2/b20-16-

InChIKey

OCOHRLCGGJNHKZ-SILNSSARSA-N

Compound name

(5Z)-3-benzyl-5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-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]+	508.14718	218.7
[M+Na]+	530.12912	226.6
[M-H]-	506.13262	223.6
[M+NH4]+	525.17372	221.4
[M+K]+	546.10306	216.0
[M+H-H2O]+	490.13716	209.1
[M+HCOO]-	552.13810	219.5
[M+CH3COO]-	566.15375	223.5
[M+Na-2H]-	528.11457	213.1
[M]+	507.13935	217.4
[M]-	507.14045	217.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.14718

218.7

[M+Na]+

530.12912

226.6

[M-H]-

506.13262

223.6

[M+NH4]+

525.17372

221.4

[M+K]+

546.10306

216.0

[M+H-H2O]+

490.13716

209.1

[M+HCOO]-

552.13810

219.5

[M+CH3COO]-

566.15375

223.5

[M+Na-2H]-

528.11457

213.1

[M]+

507.13935

217.4

[M]-

507.14045

217.4

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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