PubChemLite - 3-[(z)-(3-benzyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-2-{[2-(2-hydroxyethoxy)ethyl]amino}-9-methyl-4h-pyrido[1,2-a]pyrimidin-4-one (C24H24N4O4S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC(=C(C2=O)/C=C\3/C(=O)N(C(=S)S3)CC4=CC=CC=C4)NCCOCCO

InChI

InChI=1S/C24H24N4O4S2/c1-16-6-5-10-27-21(16)26-20(25-9-12-32-13-11-29)18(22(27)30)14-19-23(31)28(24(33)34-19)15-17-7-3-2-4-8-17/h2-8,10,14,25,29H,9,11-13,15H2,1H3/b19-14-

InChIKey

BBZJDALSRIMYDD-RGEXLXHISA-N

Compound name

(5Z)-3-benzyl-5-[[2-[2-(2-hydroxyethoxy)ethylamino]-9-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]+	497.13118	214.9
[M+Na]+	519.11312	223.1
[M-H]-	495.11662	219.9
[M+NH4]+	514.15772	220.9
[M+K]+	535.08706	213.5
[M+H-H2O]+	479.12116	206.3
[M+HCOO]-	541.12210	222.0
[M+CH3COO]-	555.13775	221.4
[M+Na-2H]-	517.09857	212.0
[M]+	496.12335	219.5
[M]-	496.12445	219.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.13118

214.9

[M+Na]+

519.11312

223.1

[M-H]-

495.11662

219.9

[M+NH4]+

514.15772

220.9

[M+K]+

535.08706

213.5

[M+H-H2O]+

479.12116

206.3

[M+HCOO]-

541.12210

222.0

[M+CH3COO]-

555.13775

221.4

[M+Na-2H]-

517.09857

212.0

[M]+

496.12335

219.5

[M]-

496.12445

219.5

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

3-[(z)-(3-benzyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-2-{[2-(2-hydroxyethoxy)ethyl]amino}-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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