CID 3058454

Ethanedioic acid, 2-((6-((ethoxyoxoacetyl)amino)-2-methyl-4-pyrimidinyl)thio)ethyl ethyl ester

Structural Information

Molecular Formula
C15H19N3O7S
SMILES
CCOC(=O)C(=O)NC1=CC(=NC(=N1)C)SCCOC(=O)C(=O)OCC
InChI
InChI=1S/C15H19N3O7S/c1-4-23-13(20)12(19)18-10-8-11(17-9(3)16-10)26-7-6-25-15(22)14(21)24-5-2/h8H,4-7H2,1-3H3,(H,16,17,18,19)
InChIKey
YYFVACZETOSTOJ-UHFFFAOYSA-N
Compound name
2-O-[2-[6-[(2-ethoxy-2-oxoacetyl)amino]-2-methylpyrimidin-4-yl]sulfanylethyl] 1-O-ethyl oxalate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

385.09436 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.10164 187.0
[M+Na]+ 408.08358 193.3
[M+NH4]+ 403.12818 188.5
[M+K]+ 424.05752 190.1
[M-H]- 384.08708 183.4
[M+Na-2H]- 406.06903 187.0
[M]+ 385.09381 186.5
[M]- 385.09491 186.5
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

patents stripe