CID 794

3-(imidazol-5-yl)pyruvate

Structural Information

Molecular Formula

C₆H₆N₂O₃

SMILES

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

InChI

InChI=1S/C6H6N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3H,1H2,(H,7,8)(H,10,11)

InChIKey

JEJNWEREQWMOHB-UHFFFAOYSA-N

Compound name

3-(1H-imidazol-5-yl)-2-oxopropanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 149
Patents: 154.03784 Da
Monoisotopic Mass: -0.6
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]+	155.04512	129.8
[M+Na]+	177.02706	137.3
[M-H]-	153.03056	128.2
[M+NH4]+	172.07166	148.0
[M+K]+	193.00100	135.8
[M+H-H2O]+	137.03510	123.2
[M+HCOO]-	199.03604	149.5
[M+CH3COO]-	213.05169	168.6
[M+Na-2H]-	175.01251	133.7
[M]+	154.03729	128.1
[M]-	154.03839	128.1

Literature stripe

literature stripe

Patent stripe

patents stripe