PubChemLite - 378769-04-1 (C19H20N4O4S2)

Structural Information

Molecular Formula

SMILES

C1CC(OC1)CN2C(=O)/C(=C/C3=C(N=C4C=CC=CN4C3=O)NCCO)/SC2=S

InChI

InChI=1S/C19H20N4O4S2/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/h1-2,5,7,10,12,20,24H,3-4,6,8-9,11H2/b14-10-

InChIKey

DRUHQMYZWGLOLY-UVTDQMKNSA-N

Compound name

(5Z)-5-[[2-(2-hydroxyethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-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]+	433.09988	198.5
[M+Na]+	455.08182	207.1
[M-H]-	431.08532	204.8
[M+NH4]+	450.12642	207.9
[M+K]+	471.05576	200.6
[M+H-H2O]+	415.08986	192.6
[M+HCOO]-	477.09080	205.2
[M+CH3COO]-	491.10645	206.6
[M+Na-2H]-	453.06727	193.9
[M]+	432.09205	200.5
[M]-	432.09315	200.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.09988

198.5

[M+Na]+

455.08182

207.1

[M-H]-

431.08532

204.8

[M+NH4]+

450.12642

207.9

[M+K]+

471.05576

200.6

[M+H-H2O]+

415.08986

192.6

[M+HCOO]-

477.09080

205.2

[M+CH3COO]-

491.10645

206.6

[M+Na-2H]-

453.06727

193.9

[M]+

432.09205

200.5

[M]-

432.09315

200.5

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

378769-04-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe