CID 83779

Methyl 4-oxobutanoate

Structural Information

Molecular Formula

C₅H₈O₃

SMILES

COC(=O)CCC=O

InChI

InChI=1S/C5H8O3/c1-8-5(7)3-2-4-6/h4H,2-3H2,1H3

InChIKey

DLZVZNAPRCRXEG-UHFFFAOYSA-N

Compound name

methyl 4-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1767
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	120.1
[M+Na]+	139.03656	128.2
[M-H]-	115.04006	120.8
[M+NH4]+	134.08116	142.8
[M+K]+	155.01050	129.0
[M+H-H2O]+	99.044600	115.9
[M+HCOO]-	161.04554	144.5
[M+CH3COO]-	175.06119	168.4
[M+Na-2H]-	137.02201	126.7
[M]+	116.04679	123.3
[M]-	116.04789	123.3

Literature stripe

literature stripe

Patent stripe

patents stripe