CID 103507

51673-64-4

Structural Information

Molecular Formula

C₅H₈O₃

SMILES

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

InChI

InChI=1S/C5H8O3/c1-4(3-6)5(7)8-2/h3-4H,1-2H3

InChIKey

HWYJZXYVLPKDLM-UHFFFAOYSA-N

Compound name

methyl 2-methyl-3-oxopropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 734
Patents: 116.04734 Da
Monoisotopic Mass: 0.3
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	120.2
[M+Na]+	139.036558	128.1
[M-H]-	115.040064	121.0
[M+NH4]+	134.081163	142.9
[M+K]+	155.010498	129.3
[M+H-H2O]+	99.044600	116.1
[M+HCOO]-	161.045541	143.6
[M+CH3COO]-	175.061191	169.3
[M+Na-2H]-	137.022006	125.5
[M]+	116.04679142	122.8
[M]-	116.04788858	122.8

Literature stripe

literature stripe

Patent stripe

patents stripe