PubChemLite - 361994-57-2 (C23H28N4O2S2)

Structural Information

Molecular Formula

SMILES

CCCCN1C(=O)/C(=C/C2=C(N=C3C(=CC=CN3C2=O)C)N4CCC(CC4)C)/SC1=S

InChI

InChI=1S/C23H28N4O2S2/c1-4-5-10-27-22(29)18(31-23(27)30)14-17-20(25-12-8-15(2)9-13-25)24-19-16(3)7-6-11-26(19)21(17)28/h6-7,11,14-15H,4-5,8-10,12-13H2,1-3H3/b18-14-

InChIKey

RXNYWUHJEBVSRV-JXAWBTAJSA-N

Compound name

(5Z)-3-butyl-5-[[9-methyl-2-(4-methylpiperidin-1-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]+	457.17265	209.9
[M+Na]+	479.15459	218.8
[M-H]-	455.15809	214.5
[M+NH4]+	474.19919	217.7
[M+K]+	495.12853	209.3
[M+H-H2O]+	439.16263	201.5
[M+HCOO]-	501.16357	212.1
[M+CH3COO]-	515.17922	216.5
[M+Na-2H]-	477.14004	201.9
[M]+	456.16482	210.9
[M]-	456.16592	210.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.17265

209.9

[M+Na]+

479.15459

218.8

[M-H]-

455.15809

214.5

[M+NH4]+

474.19919

217.7

[M+K]+

495.12853

209.3

[M+H-H2O]+

439.16263

201.5

[M+HCOO]-

501.16357

212.1

[M+CH3COO]-

515.17922

216.5

[M+Na-2H]-

477.14004

201.9

[M]+

456.16482

210.9

[M]-

456.16592

210.9

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

361994-57-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe