PubChemLite - 3-[(z)-(3-butyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-2-[(3-ethoxypropyl)amino]-4h-pyrido[1,2-a]pyrimidin-4-one (C21H26N4O3S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H26N4O3S2/c1-3-5-11-25-20(27)16(30-21(25)29)14-15-18(22-10-8-13-28-4-2)23-17-9-6-7-12-24(17)19(15)26/h6-7,9,12,14,22H,3-5,8,10-11,13H2,1-2H3/b16-14-

InChIKey

JIXXRNQLHMTRKI-PEZBUJJGSA-N

Compound name

(5Z)-3-butyl-5-[[2-(3-ethoxypropylamino)-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]+	447.15190	203.9
[M+Na]+	469.13384	212.1
[M-H]-	445.13734	206.8
[M+NH4]+	464.17844	213.1
[M+K]+	485.10778	203.5
[M+H-H2O]+	429.14188	195.8
[M+HCOO]-	491.14282	211.8
[M+CH3COO]-	505.15847	231.1
[M+Na-2H]-	467.11929	200.2
[M]+	446.14407	210.0
[M]-	446.14517	210.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.15190

203.9

[M+Na]+

469.13384

212.1

[M-H]-

445.13734

206.8

[M+NH4]+

464.17844

213.1

[M+K]+

485.10778

203.5

[M+H-H2O]+

429.14188

195.8

[M+HCOO]-

491.14282

211.8

[M+CH3COO]-

505.15847

231.1

[M+Na-2H]-

467.11929

200.2

[M]+

446.14407

210.0

[M]-

446.14517

210.0

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-ethoxypropyl)amino]-4h-pyrido[1,2-a]pyrimidin-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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