PubChemLite - 2-[(2-furylmethyl)amino]-7-methyl-3-[(z)-(4-oxo-3-propyl-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-4h-pyrido[1,2-a]pyrimidin-4-one (C21H20N4O3S2)

Structural Information

Molecular Formula

SMILES

CCCN1C(=O)C(=CC2=C(N=C3C=CC(=CN3C2=O)C)NCC4=CC=CO4)SC1=S

InChI

InChI=1S/C21H20N4O3S2/c1-3-8-24-20(27)16(30-21(24)29)10-15-18(22-11-14-5-4-9-28-14)23-17-7-6-13(2)12-25(17)19(15)26/h4-7,9-10,12,22H,3,8,11H2,1-2H3

InChIKey

HPRQIZHEECOFGC-UHFFFAOYSA-N

Compound name

5-[[2-(furan-2-ylmethylamino)-7-methyl-4-oxopyrido[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]+	441.10498	204.5
[M+Na]+	463.08692	216.8
[M-H]-	439.09042	213.5
[M+NH4]+	458.13152	214.9
[M+K]+	479.06086	209.3
[M+H-H2O]+	423.09496	198.0
[M+HCOO]-	485.09590	215.8
[M+CH3COO]-	499.11155	214.3
[M+Na-2H]-	461.07237	200.2
[M]+	440.09715	211.7
[M]-	440.09825	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.10498

204.5

[M+Na]+

463.08692

216.8

[M-H]-

439.09042

213.5

[M+NH4]+

458.13152

214.9

[M+K]+

479.06086

209.3

[M+H-H2O]+

423.09496

198.0

[M+HCOO]-

485.09590

215.8

[M+CH3COO]-

499.11155

214.3

[M+Na-2H]-

461.07237

200.2

[M]+

440.09715

211.7

[M]-

440.09825

211.7

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

2-[(2-furylmethyl)amino]-7-methyl-3-[(z)-(4-oxo-3-propyl-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

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