PubChemLite - 2-[benzyl(methyl)amino]-3-[(z)-(3-butyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-9-methyl-4h-pyrido[1,2-a]pyrimidin-4-one (C25H26N4O2S2)

Structural Information

Molecular Formula

SMILES

CCCCN1C(=O)/C(=C/C2=C(N=C3C(=CC=CN3C2=O)C)N(C)CC4=CC=CC=C4)/SC1=S

InChI

InChI=1S/C25H26N4O2S2/c1-4-5-13-29-24(31)20(33-25(29)32)15-19-22(27(3)16-18-11-7-6-8-12-18)26-21-17(2)10-9-14-28(21)23(19)30/h6-12,14-15H,4-5,13,16H2,1-3H3/b20-15-

InChIKey

NCCNPWCSGBPJRN-HKWRFOASSA-N

Compound name

(5Z)-5-[[2-[benzyl(methyl)amino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-butyl-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]+	479.15700	214.9
[M+Na]+	501.13894	224.1
[M-H]-	477.14244	222.6
[M+NH4]+	496.18354	223.2
[M+K]+	517.11288	215.0
[M+H-H2O]+	461.14698	205.8
[M+HCOO]-	523.14792	223.1
[M+CH3COO]-	537.16357	222.5
[M+Na-2H]-	499.12439	210.1
[M]+	478.14917	220.1
[M]-	478.15027	220.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.15700

214.9

[M+Na]+

501.13894

224.1

[M-H]-

477.14244

222.6

[M+NH4]+

496.18354

223.2

[M+K]+

517.11288

215.0

[M+H-H2O]+

461.14698

205.8

[M+HCOO]-

523.14792

223.1

[M+CH3COO]-

537.16357

222.5

[M+Na-2H]-

499.12439

210.1

[M]+

478.14917

220.1

[M]-

478.15027

220.1

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

2-[benzyl(methyl)amino]-3-[(z)-(3-butyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-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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