CID 451945

(4-hydroxy-2-oxo-butyl)thymine

Structural Information

Molecular Formula

C₉H₁₂N₂O₄

SMILES

CC1=CN(C(=O)NC1=O)CC(=O)CCO

InChI

InChI=1S/C9H12N2O4/c1-6-4-11(5-7(13)2-3-12)9(15)10-8(6)14/h4,12H,2-3,5H2,1H3,(H,10,14,15)

InChIKey

HMEZZTKFWMSKSI-UHFFFAOYSA-N

Compound name

1-(4-hydroxy-2-oxobutyl)-5-methylpyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 212.07971 Da
Monoisotopic Mass: -1.4
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]+	213.086986	142.4
[M+Na]+	235.068928	152.1
[M-H]-	211.072434	141.4
[M+NH4]+	230.113533	157.5
[M+K]+	251.042868	148.9
[M+H-H2O]+	195.076970	135.7
[M+HCOO]-	257.077911	161.7
[M+CH3COO]-	271.093561	182.0
[M+Na-2H]-	233.054376	146.3
[M]+	212.07916142	143.8
[M]-	212.08025858	143.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.