PubChemLite - 378212-71-6 (C19H22N4O4S2)

Structural Information

Molecular Formula

SMILES

COCCCN1C(=O)/C(=C/C2=C(N=C3C=CC=CN3C2=O)NCCOC)/SC1=S

InChI

InChI=1S/C19H22N4O4S2/c1-26-10-5-9-23-18(25)14(29-19(23)28)12-13-16(20-7-11-27-2)21-15-6-3-4-8-22(15)17(13)24/h3-4,6,8,12,20H,5,7,9-11H2,1-2H3/b14-12-

InChIKey

CCCVIMYCARKDBM-OWBHPGMISA-N

Compound name

(5Z)-5-[[2-(2-methoxyethylamino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methoxypropyl)-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]+	435.11553	198.9
[M+Na]+	457.09747	207.6
[M-H]-	433.10097	202.1
[M+NH4]+	452.14207	208.3
[M+K]+	473.07141	200.0
[M+H-H2O]+	417.10551	191.0
[M+HCOO]-	479.10645	207.5
[M+CH3COO]-	493.12210	227.6
[M+Na-2H]-	455.08292	196.4
[M]+	434.10770	205.6
[M]-	434.10880	205.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.11553

198.9

[M+Na]+

457.09747

207.6

[M-H]-

433.10097

202.1

[M+NH4]+

452.14207

208.3

[M+K]+

473.07141

200.0

[M+H-H2O]+

417.10551

191.0

[M+HCOO]-

479.10645

207.5

[M+CH3COO]-

493.12210

227.6

[M+Na-2H]-

455.08292

196.4

[M]+

434.10770

205.6

[M]-

434.10880

205.6

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

378212-71-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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