CID 11579

Levulinic acid

Structural Information

Molecular Formula

C₅H₈O₃

SMILES

CC(=O)CCC(=O)O

InChI

InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)

InChIKey

JOOXCMJARBKPKM-UHFFFAOYSA-N

Compound name

4-oxopentanoic acid

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 554
References: 50051
Patents: 116.04734 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]+	117.05462	122.4
[M+Na]+	139.03656	131.6
[M+NH4]+	134.08116	129.0
[M+K]+	155.01050	128.2
[M-H]-	115.04006	120.0
[M+Na-2H]-	137.02201	124.8
[M]+	116.04679	122.6
[M]-	116.04789	122.6

Literature stripe

literature stripe

Patent stripe

patents stripe