PubChemLite - 2-(allylamino)-3-{(z)-[3-(3-methoxypropyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-9-methyl-4h-pyrido[1,2-a]pyrimidin-4-one (C20H22N4O3S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC(=C(C2=O)/C=C\3/C(=O)N(C(=S)S3)CCCOC)NCC=C

InChI

InChI=1S/C20H22N4O3S2/c1-4-8-21-16-14(18(25)23-9-5-7-13(2)17(23)22-16)12-15-19(26)24(20(28)29-15)10-6-11-27-3/h4-5,7,9,12,21H,1,6,8,10-11H2,2-3H3/b15-12-

InChIKey

HCSHJRANYKGVHV-QINSGFPZSA-N

Compound name

(5Z)-3-(3-methoxypropyl)-5-[[9-methyl-4-oxo-2-(prop-2-enylamino)pyrido[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]+	431.12062	200.3
[M+Na]+	453.10256	210.0
[M-H]-	429.10606	203.8
[M+NH4]+	448.14716	210.3
[M+K]+	469.07650	200.9
[M+H-H2O]+	413.11060	192.8
[M+HCOO]-	475.11154	208.5
[M+CH3COO]-	489.12719	228.9
[M+Na-2H]-	451.08801	196.2
[M]+	430.11279	205.8
[M]-	430.11389	205.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.12062

200.3

[M+Na]+

453.10256

210.0

[M-H]-

429.10606

203.8

[M+NH4]+

448.14716

210.3

[M+K]+

469.07650

200.9

[M+H-H2O]+

413.11060

192.8

[M+HCOO]-

475.11154

208.5

[M+CH3COO]-

489.12719

228.9

[M+Na-2H]-

451.08801

196.2

[M]+

430.11279

205.8

[M]-

430.11389

205.8

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

2-(allylamino)-3-{(z)-[3-(3-methoxypropyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-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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