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 167.0
[M+Na]+ 322.08318 173.8
[M-H]- 298.08668 168.0
[M+NH4]+ 317.12778 179.9
[M+K]+ 338.05712 171.5
[M+H-H2O]+ 282.09122 158.7
[M+HCOO]- 344.09216 182.9
[M+CH3COO]- 358.10781 202.9
[M+Na-2H]- 320.06863 167.6
[M]+ 299.09341 173.8
[M]- 299.09451 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