CID 21919

Acetylpyruvic acid

Structural Information

Molecular Formula

C₅H₆O₄

SMILES

CC(=O)CC(=O)C(=O)O

InChI

InChI=1S/C5H6O4/c1-3(6)2-4(7)5(8)9/h2H2,1H3,(H,8,9)

InChIKey

UNRQTHVKJQUDDF-UHFFFAOYSA-N

Compound name

2,4-dioxopentanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 61
References: 11041
Patents: 130.02661 Da
Monoisotopic Mass: -0.5
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]+	131.033886	122.1
[M+Na]+	153.015828	129.4
[M-H]-	129.019334	121.4
[M+NH4]+	148.060433	143.1
[M+K]+	168.989768	130.0
[M+H-H2O]+	113.023870	118.0
[M+HCOO]-	175.024811	143.3
[M+CH3COO]-	189.040461	169.3
[M+Na-2H]-	151.001276	125.6
[M]+	130.02606142	122.9
[M]-	130.02715858	122.9

Literature stripe

literature stripe

Patent stripe

patents stripe