CID 7757

Methyl acetoacetate

Structural Information

Molecular Formula

C₅H₈O₃

SMILES

CC(=O)CC(=O)OC

InChI

InChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H3

InChIKey

WRQNANDWMGAFTP-UHFFFAOYSA-N

Compound name

methyl 3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 71
References: 61589
Patents: 116.04734 Da
Monoisotopic Mass: 0.0
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	120.2
[M+Na]+	139.03656	128.1
[M-H]-	115.04006	121.0
[M+NH4]+	134.08116	142.9
[M+K]+	155.01050	129.3
[M+H-H2O]+	99.044600	116.1
[M+HCOO]-	161.04554	143.6
[M+CH3COO]-	175.06119	169.3
[M+Na-2H]-	137.02201	125.5
[M]+	116.04679	122.8
[M]-	116.04789	122.8

Literature stripe

literature stripe

Patent stripe

patents stripe