PubChemLite - 361994-21-0 (C22H26N4O2S2)

Structural Information

Molecular Formula

SMILES

CCCCN1C(=O)/C(=C/C2=C(N=C3C=CC=CN3C2=O)N4CCC(CC4)C)/SC1=S

InChI

InChI=1S/C22H26N4O2S2/c1-3-4-10-26-21(28)17(30-22(26)29)14-16-19(24-12-8-15(2)9-13-24)23-18-7-5-6-11-25(18)20(16)27/h5-7,11,14-15H,3-4,8-10,12-13H2,1-2H3/b17-14-

InChIKey

JIPPWXRDFWRTSZ-VKAVYKQESA-N

Compound name

(5Z)-3-butyl-5-[[2-(4-methylpiperidin-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]+	443.15700	205.6
[M+Na]+	465.13894	214.2
[M-H]-	441.14244	210.0
[M+NH4]+	460.18354	213.7
[M+K]+	481.11288	205.0
[M+H-H2O]+	425.14698	197.1
[M+HCOO]-	487.14792	208.3
[M+CH3COO]-	501.16357	212.3
[M+Na-2H]-	463.12439	198.7
[M]+	442.14917	205.8
[M]-	442.15027	205.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.15700

205.6

[M+Na]+

465.13894

214.2

[M-H]-

441.14244

210.0

[M+NH4]+

460.18354

213.7

[M+K]+

481.11288

205.0

[M+H-H2O]+

425.14698

197.1

[M+HCOO]-

487.14792

208.3

[M+CH3COO]-

501.16357

212.3

[M+Na-2H]-

463.12439

198.7

[M]+

442.14917

205.8

[M]-

442.15027

205.8

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

361994-21-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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