CID 135511468

Mls001098315

Structural Information

Molecular Formula

C₁₂H₁₇N₃O₄S

SMILES

COCC1=CC(=O)NC(=N1)SCC(=O)N2CCOCC2

InChI

InChI=1S/C12H17N3O4S/c1-18-7-9-6-10(16)14-12(13-9)20-8-11(17)15-2-4-19-5-3-15/h6H,2-5,7-8H2,1H3,(H,13,14,16)

InChIKey

ZUBLRJYTHUOHPL-UHFFFAOYSA-N

Compound name

4-(methoxymethyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 0
Patents: 299.09396 Da
Monoisotopic Mass: -1.0
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]+	300.101236	166.2
[M+Na]+	322.083178	172.3
[M-H]-	298.086684	167.6
[M+NH4]+	317.127783	175.5
[M+K]+	338.057118	169.5
[M+H-H2O]+	282.091220	157.2
[M+HCOO]-	344.092161	175.9
[M+CH3COO]-	358.107811	195.9
[M+Na-2H]-	320.068626	167.3
[M]+	299.09341142	167.0
[M]-	299.09450858	167.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.