CID 3058461

75274-27-0

Structural Information

Molecular Formula

C₁₁H₁₅N₃O₄S

SMILES

CCOC(=O)C(=O)NC1=CC(=NC=N1)SCCOC

InChI

InChI=1S/C11H15N3O4S/c1-3-18-11(16)10(15)14-8-6-9(13-7-12-8)19-5-4-17-2/h6-7H,3-5H2,1-2H3,(H,12,13,14,15)

InChIKey

LJIARKPLCRQHRB-UHFFFAOYSA-N

Compound name

ethyl 2-[[6-(2-methoxyethylsulfanyl)pyrimidin-4-yl]amino]-2-oxoacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 285.07834 Da
Monoisotopic Mass: 1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	286.085616	162.7
[M+Na]+	308.067558	169.1
[M-H]-	284.071064	163.5
[M+NH4]+	303.112163	175.9
[M+K]+	324.041498	167.0
[M+H-H2O]+	268.075600	154.3
[M+HCOO]-	330.076541	179.0
[M+CH3COO]-	344.092191	198.7
[M+Na-2H]-	306.053006	164.5
[M]+	285.07779142	168.7
[M]-	285.07888858	168.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe