PubChemLite - 2-[(4-methoxybenzyl)amino]-9-methyl-3-[(e)-(3-methyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-4h-pyrido[1,2-a]pyrimidin-4-one (C22H20N4O3S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC(=C(C2=O)/C=C/3\C(=O)N(C(=S)S3)C)NCC4=CC=C(C=C4)OC

InChI

InChI=1S/C22H20N4O3S2/c1-13-5-4-10-26-19(13)24-18(23-12-14-6-8-15(29-3)9-7-14)16(20(26)27)11-17-21(28)25(2)22(30)31-17/h4-11,23H,12H2,1-3H3/b17-11+

InChIKey

CJZBBJCOHQASKA-GZTJUZNOSA-N

Compound name

(5E)-5-[[2-[(4-methoxyphenyl)methylamino]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-methyl-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]+	453.10498	206.5
[M+Na]+	475.08692	217.3
[M-H]-	451.09042	213.7
[M+NH4]+	470.13152	215.4
[M+K]+	491.06086	208.1
[M+H-H2O]+	435.09496	198.2
[M+HCOO]-	497.09590	215.4
[M+CH3COO]-	511.11155	214.9
[M+Na-2H]-	473.07237	203.2
[M]+	452.09715	211.3
[M]-	452.09825	211.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.10498

206.5

[M+Na]+

475.08692

217.3

[M-H]-

451.09042

213.7

[M+NH4]+

470.13152

215.4

[M+K]+

491.06086

208.1

[M+H-H2O]+

435.09496

198.2

[M+HCOO]-

497.09590

215.4

[M+CH3COO]-

511.11155

214.9

[M+Na-2H]-

473.07237

203.2

[M]+

452.09715

211.3

[M]-

452.09825

211.3

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

2-[(4-methoxybenzyl)amino]-9-methyl-3-[(e)-(3-methyl-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

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