PubChemLite - 3-{(z)-[3-(2-chlorobenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-2-[(2-furylmethyl)amino]-4h-pyrido[1,2-a]pyrimidin-4-one (C24H17ClN4O3S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)CN2C(=O)/C(=C/C3=C(N=C4C=CC=CN4C3=O)NCC5=CC=CO5)/SC2=S)Cl

InChI

InChI=1S/C24H17ClN4O3S2/c25-18-8-2-1-6-15(18)14-29-23(31)19(34-24(29)33)12-17-21(26-13-16-7-5-11-32-16)27-20-9-3-4-10-28(20)22(17)30/h1-12,26H,13-14H2/b19-12-

InChIKey

NTEGKXVYSHHXKB-UNOMPAQXSA-N

Compound name

(5Z)-3-[(2-chlorophenyl)methyl]-5-[[2-(furan-2-ylmethylamino)-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]+	509.05034	220.2
[M+Na]+	531.03228	233.1
[M-H]-	507.03578	232.3
[M+NH4]+	526.07688	228.3
[M+K]+	547.00622	224.3
[M+H-H2O]+	491.04032	213.2
[M+HCOO]-	553.04126	227.4
[M+CH3COO]-	567.05691	229.1
[M+Na-2H]-	529.01773	216.2
[M]+	508.04251	227.9
[M]-	508.04361	227.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.05034

220.2

[M+Na]+

531.03228

233.1

[M-H]-

507.03578

232.3

[M+NH4]+

526.07688

228.3

[M+K]+

547.00622

224.3

[M+H-H2O]+

491.04032

213.2

[M+HCOO]-

553.04126

227.4

[M+CH3COO]-

567.05691

229.1

[M+Na-2H]-

529.01773

216.2

[M]+

508.04251

227.9

[M]-

508.04361

227.9

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

3-{(z)-[3-(2-chlorobenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-2-[(2-furylmethyl)amino]-4h-pyrido[1,2-a]pyrimidin-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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