CID 3058463

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

Structural Information

Molecular Formula

C₁₃H₁₉N₃O₅S

SMILES

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

InChI

InChI=1S/C13H19N3O5S/c1-3-21-13(18)12(17)16-10-8-11(15-9-14-10)22-7-6-20-5-4-19-2/h8-9H,3-7H2,1-2H3,(H,14,15,16,17)

InChIKey

VUWMNPIYQWFDAA-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 329.10455 Da
Monoisotopic Mass: 0.9
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]+	330.111826	173.7
[M+Na]+	352.093768	178.9
[M-H]-	328.097274	174.1
[M+NH4]+	347.138373	184.9
[M+K]+	368.067708	177.0
[M+H-H2O]+	312.101810	164.7
[M+HCOO]-	374.102751	189.6
[M+CH3COO]-	388.118401	206.7
[M+Na-2H]-	350.079216	174.9
[M]+	329.10400142	181.9
[M]-	329.10509858	181.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe