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 185.7
[M+Na]+ 408.08358 190.5
[M-H]- 384.08708 186.4
[M+NH4]+ 403.12818 194.6
[M+K]+ 424.05752 189.5
[M+H-H2O]+ 368.09162 176.9
[M+HCOO]- 430.09256 199.7
[M+CH3COO]- 444.10821 216.5
[M+Na-2H]- 406.06903 183.8
[M]+ 385.09381 195.0
[M]- 385.09491 195.0
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