PubChemLite - 2-[(3-hydroxypropyl)amino]-3-{(e)-[3-(2-methoxyethyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-4h-pyrido[1,2-a]pyrimidin-4-one (C18H20N4O4S2)

Structural Information

Molecular Formula

SMILES

COCCN1C(=O)/C(=C\C2=C(N=C3C=CC=CN3C2=O)NCCCO)/SC1=S

InChI

InChI=1S/C18H20N4O4S2/c1-26-10-8-22-17(25)13(28-18(22)27)11-12-15(19-6-4-9-23)20-14-5-2-3-7-21(14)16(12)24/h2-3,5,7,11,19,23H,4,6,8-10H2,1H3/b13-11+

InChIKey

CGMAVCGRXRQCRW-ACCUITESSA-N

Compound name

(5E)-5-[[2-(3-hydroxypropylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methoxyethyl)-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]+	421.09988	194.4
[M+Na]+	443.08182	203.0
[M-H]-	419.08532	196.4
[M+NH4]+	438.12642	203.7
[M+K]+	459.05576	194.9
[M+H-H2O]+	403.08986	187.1
[M+HCOO]-	465.09080	201.9
[M+CH3COO]-	479.10645	222.6
[M+Na-2H]-	441.06727	192.1
[M]+	420.09205	199.1
[M]-	420.09315	199.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.09988

194.4

[M+Na]+

443.08182

203.0

[M-H]-

419.08532

196.4

[M+NH4]+

438.12642

203.7

[M+K]+

459.05576

194.9

[M+H-H2O]+

403.08986

187.1

[M+HCOO]-

465.09080

201.9

[M+CH3COO]-

479.10645

222.6

[M+Na-2H]-

441.06727

192.1

[M]+

420.09205

199.1

[M]-

420.09315

199.1

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

2-[(3-hydroxypropyl)amino]-3-{(e)-[3-(2-methoxyethyl)-4-oxo-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

Patent stripe