9-methyl-3-[(z)-(4-oxo-3-propyl-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-2-phenoxy-4h-pyrido[1,2-a]pyrimidin-4-one (C22H19N3O3S2)

Structural Information

Molecular Formula

SMILES

CCCN1C(=O)/C(=C/C2=C(N=C3C(=CC=CN3C2=O)C)OC4=CC=CC=C4)/SC1=S

InChI

InChI=1S/C22H19N3O3S2/c1-3-11-25-21(27)17(30-22(25)29)13-16-19(28-15-9-5-4-6-10-15)23-18-14(2)8-7-12-24(18)20(16)26/h4-10,12-13H,3,11H2,1-2H3/b17-13-

InChIKey

HHJOIGMYQVFLLH-LGMDPLHJSA-N

Compound name

(5Z)-5-[(9-methyl-4-oxo-2-phenoxypyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-propyl-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]+	438.094076	203.0
[M+Na]+	460.076018	214.2
[M-H]-	436.079524	210.1
[M+NH4]+	455.120623	212.8
[M+K]+	476.049958	205.2
[M+H-H2O]+	420.084060	194.8
[M+HCOO]-	482.085001	211.2
[M+CH3COO]-	496.100651	211.8
[M+Na-2H]-	458.061466	199.2
[M]+	437.08625142	208.1
[M]-	437.08734858	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.094076

203.0

[M+Na]+

460.076018

214.2

[M-H]-

436.079524

210.1

[M+NH4]+

455.120623

212.8

[M+K]+

476.049958

205.2

[M+H-H2O]+

420.084060

194.8

[M+HCOO]-

482.085001

211.2

[M+CH3COO]-

496.100651

211.8

[M+Na-2H]-

458.061466

199.2

[M]+

437.08625142

208.1

[M]-

437.08734858

208.1

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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