PubChemLite - 3-[(e)-(3-ethyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-2-[(2-furylmethyl)amino]-7-methyl-4h-pyrido[1,2-a]pyrimidin-4-one (C20H18N4O3S2)

Structural Information

Molecular Formula

SMILES

CCN1C(=O)/C(=C\C2=C(N=C3C=CC(=CN3C2=O)C)NCC4=CC=CO4)/SC1=S

InChI

InChI=1S/C20H18N4O3S2/c1-3-23-19(26)15(29-20(23)28)9-14-17(21-10-13-5-4-8-27-13)22-16-7-6-12(2)11-24(16)18(14)25/h4-9,11,21H,3,10H2,1-2H3/b15-9+

InChIKey

GQQOGNMSBNOBKK-OQLLNIDSSA-N

Compound name

(5E)-3-ethyl-5-[[2-(furan-2-ylmethylamino)-7-methyl-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]+	427.08931	200.5
[M+Na]+	449.07125	213.4
[M-H]-	425.07475	209.8
[M+NH4]+	444.11585	211.6
[M+K]+	465.04519	206.0
[M+H-H2O]+	409.07929	194.3
[M+HCOO]-	471.08023	212.2
[M+CH3COO]-	485.09588	210.8
[M+Na-2H]-	447.05670	196.7
[M]+	426.08148	207.5
[M]-	426.08258	207.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.08931

200.5

[M+Na]+

449.07125

213.4

[M-H]-

425.07475

209.8

[M+NH4]+

444.11585

211.6

[M+K]+

465.04519

206.0

[M+H-H2O]+

409.07929

194.3

[M+HCOO]-

471.08023

212.2

[M+CH3COO]-

485.09588

210.8

[M+Na-2H]-

447.05670

196.7

[M]+

426.08148

207.5

[M]-

426.08258

207.5

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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