CID 3004631

Nsc658909

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₅S

SMILES

CCOC(=O)C(=CN1C=CC(=O)NC1=S)C(=O)OCC

InChI

InChI=1S/C12H14N2O5S/c1-3-18-10(16)8(11(17)19-4-2)7-14-6-5-9(15)13-12(14)20/h5-7H,3-4H2,1-2H3,(H,13,15,20)

InChIKey

XXDIFTJBRRNJQN-UHFFFAOYSA-N

Compound name

diethyl 2-[(4-oxo-2-sulfanylidenepyrimidin-1-yl)methylidene]propanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 298.06235 Da
Monoisotopic Mass: 0.6
XlogP (predicted)

Profile

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]+	299.069626	163.3
[M+Na]+	321.051568	171.0
[M-H]-	297.055074	163.1
[M+NH4]+	316.096173	175.6
[M+K]+	337.025508	167.2
[M+H-H2O]+	281.059610	156.0
[M+HCOO]-	343.060551	176.5
[M+CH3COO]-	357.076201	196.2
[M+Na-2H]-	319.037016	162.1
[M]+	298.06180142	167.9
[M]-	298.06289858	167.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.