PubChemLite - 2-[(2-hydroxyethyl)amino]-3-{(z)-[3-(3-methoxypropyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-9-methyl-4h-pyrido[1,2-a]pyrimidin-4-one (C19H22N4O4S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC(=C(C2=O)/C=C\3/C(=O)N(C(=S)S3)CCCOC)NCCO

InChI

InChI=1S/C19H22N4O4S2/c1-12-5-3-7-22-16(12)21-15(20-6-9-24)13(17(22)25)11-14-18(26)23(19(28)29-14)8-4-10-27-2/h3,5,7,11,20,24H,4,6,8-10H2,1-2H3/b14-11-

InChIKey

RSPCRCOLQROQSF-KAMYIIQDSA-N

Compound name

(5Z)-5-[[2-(2-hydroxyethylamino)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methoxypropyl)-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]+	435.11553	198.9
[M+Na]+	457.09747	207.8
[M-H]-	433.10097	201.1
[M+NH4]+	452.14207	207.9
[M+K]+	473.07141	199.5
[M+H-H2O]+	417.10551	191.7
[M+HCOO]-	479.10645	206.0
[M+CH3COO]-	493.12210	226.8
[M+Na-2H]-	455.08292	195.5
[M]+	434.10770	204.4
[M]-	434.10880	204.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.11553

198.9

[M+Na]+

457.09747

207.8

[M-H]-

433.10097

201.1

[M+NH4]+

452.14207

207.9

[M+K]+

473.07141

199.5

[M+H-H2O]+

417.10551

191.7

[M+HCOO]-

479.10645

206.0

[M+CH3COO]-

493.12210

226.8

[M+Na-2H]-

455.08292

195.5

[M]+

434.10770

204.4

[M]-

434.10880

204.4

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

2-[(2-hydroxyethyl)amino]-3-{(z)-[3-(3-methoxypropyl)-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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