PubChemLite - 442552-54-7 (C22H26N4O2S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC(=C(C2=O)/C=C\3/C(=O)N(C(=S)S3)CC(C)C)N4CCCCC4

InChI

InChI=1S/C22H26N4O2S2/c1-14(2)13-26-21(28)17(30-22(26)29)12-16-19(24-9-5-4-6-10-24)23-18-15(3)8-7-11-25(18)20(16)27/h7-8,11-12,14H,4-6,9-10,13H2,1-3H3/b17-12-

InChIKey

RBAVLSBHHLHFIO-ATVHPVEESA-N

Compound name

(5Z)-5-[(9-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-(2-methylpropyl)-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]+	443.15700	204.9
[M+Na]+	465.13894	213.1
[M-H]-	441.14244	209.4
[M+NH4]+	460.18354	212.9
[M+K]+	481.11288	204.4
[M+H-H2O]+	425.14698	196.7
[M+HCOO]-	487.14792	206.5
[M+CH3COO]-	501.16357	211.5
[M+Na-2H]-	463.12439	197.3
[M]+	442.14917	204.7
[M]-	442.15027	204.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.15700

204.9

[M+Na]+

465.13894

213.1

[M-H]-

441.14244

209.4

[M+NH4]+

460.18354

212.9

[M+K]+

481.11288

204.4

[M+H-H2O]+

425.14698

196.7

[M+HCOO]-

487.14792

206.5

[M+CH3COO]-

501.16357

211.5

[M+Na-2H]-

463.12439

197.3

[M]+

442.14917

204.7

[M]-

442.15027

204.7

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

442552-54-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe