PubChemLite - 2-[4-(2-hydroxyethyl)-1-piperazinyl]-3-[(z)-(3-isopropyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-4h-pyrido[1,2-a]pyrimidin-4-one (C21H25N5O3S2)

Structural Information

Molecular Formula

SMILES

CC(C)N1C(=O)/C(=C/C2=C(N=C3C=CC=CN3C2=O)N4CCN(CC4)CCO)/SC1=S

InChI

InChI=1S/C21H25N5O3S2/c1-14(2)26-20(29)16(31-21(26)30)13-15-18(24-9-7-23(8-10-24)11-12-27)22-17-5-3-4-6-25(17)19(15)28/h3-6,13-14,27H,7-12H2,1-2H3/b16-13-

InChIKey

GYSFGYBUUFEFFR-SSZFMOIBSA-N

Compound name

(5Z)-5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-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]+	460.14718	207.2
[M+Na]+	482.12912	215.0
[M-H]-	458.13262	209.3
[M+NH4]+	477.17372	212.4
[M+K]+	498.10306	206.2
[M+H-H2O]+	442.13716	199.2
[M+HCOO]-	504.13810	206.7
[M+CH3COO]-	518.15375	212.7
[M+Na-2H]-	480.11457	200.2
[M]+	459.13935	206.8
[M]-	459.14045	206.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.14718

207.2

[M+Na]+

482.12912

215.0

[M-H]-

458.13262

209.3

[M+NH4]+

477.17372

212.4

[M+K]+

498.10306

206.2

[M+H-H2O]+

442.13716

199.2

[M+HCOO]-

504.13810

206.7

[M+CH3COO]-

518.15375

212.7

[M+Na-2H]-

480.11457

200.2

[M]+

459.13935

206.8

[M]-

459.14045

206.8

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

2-[4-(2-hydroxyethyl)-1-piperazinyl]-3-[(z)-(3-isopropyl-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