PubChemLite - 442552-51-4 (C20H22N4O3S2)

Structural Information

Molecular Formula

SMILES

CC(C)CN1C(=O)/C(=C/C2=C(N=C3C=CC=CN3C2=O)N4CCOCC4)/SC1=S

InChI

InChI=1S/C20H22N4O3S2/c1-13(2)12-24-19(26)15(29-20(24)28)11-14-17(22-7-9-27-10-8-22)21-16-5-3-4-6-23(16)18(14)25/h3-6,11,13H,7-10,12H2,1-2H3/b15-11-

InChIKey

OPJQMWLAAYPKIV-PTNGSMBKSA-N

Compound name

(5Z)-3-(2-methylpropyl)-5-[(2-morpholin-4-yl-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]+	431.12062	200.0
[M+Na]+	453.10256	208.4
[M-H]-	429.10606	205.3
[M+NH4]+	448.14716	206.9
[M+K]+	469.07650	201.7
[M+H-H2O]+	413.11060	192.0
[M+HCOO]-	475.11154	201.9
[M+CH3COO]-	489.12719	207.2
[M+Na-2H]-	451.08801	194.3
[M]+	430.11279	200.5
[M]-	430.11389	200.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.12062

200.0

[M+Na]+

453.10256

208.4

[M-H]-

429.10606

205.3

[M+NH4]+

448.14716

206.9

[M+K]+

469.07650

201.7

[M+H-H2O]+

413.11060

192.0

[M+HCOO]-

475.11154

201.9

[M+CH3COO]-

489.12719

207.2

[M+Na-2H]-

451.08801

194.3

[M]+

430.11279

200.5

[M]-

430.11389

200.5

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

442552-51-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe