433324-44-8 (C19H20N4O3S2)

Structural Information

Molecular Formula

SMILES

CCNC1=C(C(=O)N2C=CC=CC2=N1)/C=C\3/C(=O)N(C(=S)S3)CC4CCCO4

InChI

InChI=1S/C19H20N4O3S2/c1-2-20-16-13(17(24)22-8-4-3-7-15(22)21-16)10-14-18(25)23(19(27)28-14)11-12-6-5-9-26-12/h3-4,7-8,10,12,20H,2,5-6,9,11H2,1H3/b14-10-

InChIKey

YGJFUMQJAMMBDO-UVTDQMKNSA-N

Compound name

(5Z)-5-[[2-(ethylamino)-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]+	417.104976	196.8
[M+Na]+	439.086918	206.4
[M-H]-	415.090424	204.5
[M+NH4]+	434.131523	207.7
[M+K]+	455.060858	200.0
[M+H-H2O]+	399.094960	190.6
[M+HCOO]-	461.095901	204.8
[M+CH3COO]-	475.111551	205.7
[M+Na-2H]-	437.072366	191.8
[M]+	416.09715142	199.2
[M]-	416.09824858	199.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.104976

196.8

[M+Na]+

439.086918

206.4

[M-H]-

415.090424

204.5

[M+NH4]+

434.131523

207.7

[M+K]+

455.060858

200.0

[M+H-H2O]+

399.094960

190.6

[M+HCOO]-

461.095901

204.8

[M+CH3COO]-

475.111551

205.7

[M+Na-2H]-

437.072366

191.8

[M]+

416.09715142

199.2

[M]-

416.09824858

199.2

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

433324-44-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe