CID 128

4-imidazolone-5-propanoate

Structural Information

Molecular Formula

C₆H₈N₂O₃

SMILES

C1=NC(C(=O)N1)CCC(=O)O

InChI

InChI=1S/C6H8N2O3/c9-5(10)2-1-4-6(11)8-3-7-4/h3-4H,1-2H2,(H,9,10)(H,7,8,11)

InChIKey

HEXMLHKQVUFYME-UHFFFAOYSA-N

Compound name

3-(5-oxo-1,4-dihydroimidazol-4-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 69
Patents: 156.0535 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]+	157.060776	131.1
[M+Na]+	179.042718	138.8
[M-H]-	155.046224	129.3
[M+NH4]+	174.087323	149.5
[M+K]+	195.016658	136.9
[M+H-H2O]+	139.050760	124.7
[M+HCOO]-	201.051701	150.3
[M+CH3COO]-	215.067351	169.2
[M+Na-2H]-	177.028166	134.5
[M]+	156.05295142	129.0
[M]-	156.05404858	129.0

Literature stripe

literature stripe

Patent stripe

patents stripe