CID 3058460

Acetic acid, ((6-((2-methoxyethyl)thio)-2-methyl-4-pyrimidinyl)amino)oxo-, ethyl ester

Structural Information

Molecular Formula
C12H17N3O4S
SMILES
CCOC(=O)C(=O)NC1=CC(=NC(=N1)C)SCCOC
InChI
InChI=1S/C12H17N3O4S/c1-4-19-12(17)11(16)15-9-7-10(14-8(2)13-9)20-6-5-18-3/h7H,4-6H2,1-3H3,(H,13,14,15,16)
InChIKey
MBOFHCHKFUGXBF-UHFFFAOYSA-N
Compound name
ethyl 2-[[6-(2-methoxyethylsulfanyl)-2-methylpyrimidin-4-yl]amino]-2-oxoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

299.09396 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.10124 168.5
[M+Na]+ 322.08318 177.6
[M+NH4]+ 317.12778 173.1
[M+K]+ 338.05712 171.7
[M-H]- 298.08668 167.5
[M+Na-2H]- 320.06863 171.1
[M]+ 299.09341 169.5
[M]- 299.09451 169.5
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