CID 439963

5-oxopentanoic acid

Structural Information

Molecular Formula

C₅H₈O₃

SMILES

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

InChI

InChI=1S/C5H8O3/c6-4-2-1-3-5(7)8/h4H,1-3H2,(H,7,8)

InChIKey

VBKPPDYGFUZOAJ-UHFFFAOYSA-N

Compound name

5-oxopentanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 4
References: 5063
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]+	117.054616	121.0
[M+Na]+	139.036558	128.5
[M-H]-	115.040064	120.1
[M+NH4]+	134.081163	142.8
[M+K]+	155.010498	128.3
[M+H-H2O]+	99.044600	116.9
[M+HCOO]-	161.045541	143.8
[M+CH3COO]-	175.061191	166.4
[M+Na-2H]-	137.022006	126.9
[M]+	116.04679142	122.3
[M]-	116.04788858	122.3

Literature stripe

literature stripe

Patent stripe

patents stripe