PubChemLite - Cbmicro_002803 (C19H16N4O4S2)

Structural Information

Molecular Formula

SMILES

C1=CC2=NC(=C(C(=O)N2C=C1)C=C3C(=O)N(C(=S)S3)CC4=CC=CO4)NCCO

InChI

InChI=1S/C19H16N4O4S2/c24-8-6-20-16-13(17(25)22-7-2-1-5-15(22)21-16)10-14-18(26)23(19(28)29-14)11-12-4-3-9-27-12/h1-5,7,9-10,20,24H,6,8,11H2

InChIKey

WSACRMYTMAYKCV-UHFFFAOYSA-N

Compound name

3-(furan-2-ylmethyl)-5-[[2-(2-hydroxyethylamino)-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]+	429.06858	197.5
[M+Na]+	451.05052	209.1
[M-H]-	427.05402	205.3
[M+NH4]+	446.09512	207.4
[M+K]+	467.02446	201.9
[M+H-H2O]+	411.05856	191.5
[M+HCOO]-	473.05950	208.4
[M+CH3COO]-	487.07515	207.1
[M+Na-2H]-	449.03597	195.1
[M]+	428.06075	203.4
[M]-	428.06185	203.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.06858

197.5

[M+Na]+

451.05052

209.1

[M-H]-

427.05402

205.3

[M+NH4]+

446.09512

207.4

[M+K]+

467.02446

201.9

[M+H-H2O]+

411.05856

191.5

[M+HCOO]-

473.05950

208.4

[M+CH3COO]-

487.07515

207.1

[M+Na-2H]-

449.03597

195.1

[M]+

428.06075

203.4

[M]-

428.06185

203.4

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

Cbmicro_002803

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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