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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.06963 163.3
[M+Na]+ 321.05157 171.0
[M-H]- 297.05507 163.1
[M+NH4]+ 316.09617 175.6
[M+K]+ 337.02551 167.2
[M+H-H2O]+ 281.05961 156.0
[M+HCOO]- 343.06055 176.5
[M+CH3COO]- 357.07620 196.2
[M+Na-2H]- 319.03702 162.1
[M]+ 298.06180 167.9
[M]- 298.06290 167.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.