CID 459122

Imidazolelactic acid

Structural Information

Molecular Formula

C₆H₈N₂O₃

SMILES

C1=CN(C=N1)CC(C(=O)O)O

InChI

InChI=1S/C6H8N2O3/c9-5(6(10)11)3-8-2-1-7-4-8/h1-2,4-5,9H,3H2,(H,10,11)

InChIKey

JTYMXXCJQKGGFG-UHFFFAOYSA-N

Compound name

2-hydroxy-3-imidazol-1-ylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 4
References: 447
Patents: 156.0535 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]+	157.060776	130.8
[M+Na]+	179.042718	138.1
[M-H]-	155.046224	129.2
[M+NH4]+	174.087323	149.1
[M+K]+	195.016658	137.1
[M+H-H2O]+	139.050760	124.2
[M+HCOO]-	201.051701	150.3
[M+CH3COO]-	215.067351	169.5
[M+Na-2H]-	177.028166	134.7
[M]+	156.05295142	129.9
[M]-	156.05404858	129.9

Literature stripe

literature stripe

Patent stripe

patents stripe