PubChemLite - 3-[(z)-(3-butyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-2-(3,5-dimethyl-1-piperidinyl)-9-methyl-4h-pyrido[1,2-a]pyrimidin-4-one (C24H30N4O2S2)

Structural Information

Molecular Formula

SMILES

CCCCN1C(=O)/C(=C/C2=C(N=C3C(=CC=CN3C2=O)C)N4CC(CC(C4)C)C)/SC1=S

InChI

InChI=1S/C24H30N4O2S2/c1-5-6-9-28-23(30)19(32-24(28)31)12-18-21(26-13-15(2)11-16(3)14-26)25-20-17(4)8-7-10-27(20)22(18)29/h7-8,10,12,15-16H,5-6,9,11,13-14H2,1-4H3/b19-12-

InChIKey

SHKUEBLCGJTJTK-UNOMPAQXSA-N

Compound name

(5Z)-3-butyl-5-[[2-(3,5-dimethylpiperidin-1-yl)-9-methyl-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]+	471.18831	214.1
[M+Na]+	493.17025	223.2
[M-H]-	469.17375	218.8
[M+NH4]+	488.21485	221.5
[M+K]+	509.14419	213.5
[M+H-H2O]+	453.17829	205.8
[M+HCOO]-	515.17923	215.9
[M+CH3COO]-	529.19488	220.5
[M+Na-2H]-	491.15570	205.1
[M]+	470.18048	215.8
[M]-	470.18158	215.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.18831

214.1

[M+Na]+

493.17025

223.2

[M-H]-

469.17375

218.8

[M+NH4]+

488.21485

221.5

[M+K]+

509.14419

213.5

[M+H-H2O]+

453.17829

205.8

[M+HCOO]-

515.17923

215.9

[M+CH3COO]-

529.19488

220.5

[M+Na-2H]-

491.15570

205.1

[M]+

470.18048

215.8

[M]-

470.18158

215.8

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

3-[(z)-(3-butyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-2-(3,5-dimethyl-1-piperidinyl)-9-methyl-4h-pyrido[1,2-a]pyrimidin-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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