PubChemLite - 381187-17-3 (C18H20N4O4S2)

Structural Information

Molecular Formula

SMILES

COCCNC1=C(C(=O)N2C=CC=CC2=N1)/C=C\3/C(=O)N(C(=S)S3)CCOC

InChI

InChI=1S/C18H20N4O4S2/c1-25-9-6-19-15-12(16(23)21-7-4-3-5-14(21)20-15)11-13-17(24)22(8-10-26-2)18(27)28-13/h3-5,7,11,19H,6,8-10H2,1-2H3/b13-11-

InChIKey

XMCRDEHZWOQYEG-QBFSEMIESA-N

Compound name

(5Z)-3-(2-methoxyethyl)-5-[[2-(2-methoxyethylamino)-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]+	421.09988	195.0
[M+Na]+	443.08182	204.2
[M-H]-	419.08532	198.4
[M+NH4]+	438.12642	205.0
[M+K]+	459.05576	196.8
[M+H-H2O]+	403.08986	187.3
[M+HCOO]-	465.09080	204.0
[M+CH3COO]-	479.10645	224.7
[M+Na-2H]-	441.06727	192.9
[M]+	420.09205	201.4
[M]-	420.09315	201.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.09988

195.0

[M+Na]+

443.08182

204.2

[M-H]-

419.08532

198.4

[M+NH4]+

438.12642

205.0

[M+K]+

459.05576

196.8

[M+H-H2O]+

403.08986

187.3

[M+HCOO]-

465.09080

204.0

[M+CH3COO]-

479.10645

224.7

[M+Na-2H]-

441.06727

192.9

[M]+

420.09205

201.4

[M]-

420.09315

201.4

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

381187-17-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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