PubChemLite - 361995-42-8 (C18H18N4O2S2)

Structural Information

Molecular Formula

SMILES

CCN1C(=O)/C(=C/C2=C(N=C3C(=CC=CN3C2=O)C)NCC=C)/SC1=S

InChI

InChI=1S/C18H18N4O2S2/c1-4-8-19-14-12(10-13-17(24)21(5-2)18(25)26-13)16(23)22-9-6-7-11(3)15(22)20-14/h4,6-7,9-10,19H,1,5,8H2,2-3H3/b13-10-

InChIKey

LSTWKZPTLZACJJ-RAXLEYEMSA-N

Compound name

(5Z)-3-ethyl-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]+	387.09441	189.5
[M+Na]+	409.07635	200.6
[M-H]-	385.07985	193.4
[M+NH4]+	404.12095	201.4
[M+K]+	425.05029	191.3
[M+H-H2O]+	369.08439	182.4
[M+HCOO]-	431.08533	198.2
[M+CH3COO]-	445.10098	221.0
[M+Na-2H]-	407.06180	185.8
[M]+	386.08658	193.1
[M]-	386.08768	193.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.09441

189.5

[M+Na]+

409.07635

200.6

[M-H]-

385.07985

193.4

[M+NH4]+

404.12095

201.4

[M+K]+

425.05029

191.3

[M+H-H2O]+

369.08439

182.4

[M+HCOO]-

431.08533

198.2

[M+CH3COO]-

445.10098

221.0

[M+Na-2H]-

407.06180

185.8

[M]+

386.08658

193.1

[M]-

386.08768

193.1

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

361995-42-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe