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]+ 300.101236 167.0
[M+Na]+ 322.083178 173.8
[M-H]- 298.086684 168.0
[M+NH4]+ 317.127783 179.9
[M+K]+ 338.057118 171.5
[M+H-H2O]+ 282.091220 158.7
[M+HCOO]- 344.092161 182.9
[M+CH3COO]- 358.107811 202.9
[M+Na-2H]- 320.068626 167.6
[M]+ 299.09341142 173.8
[M]- 299.09450858 173.8
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