CID 12645099

Ethyl 4-methoxy-3-oxobutanoate

Structural Information

Molecular Formula

C₇H₁₂O₄

SMILES

CCOC(=O)CC(=O)COC

InChI

InChI=1S/C7H12O4/c1-3-11-7(9)4-6(8)5-10-2/h3-5H2,1-2H3

InChIKey

CMKOJBYFNYDATH-UHFFFAOYSA-N

Compound name

ethyl 4-methoxy-3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 179
Patents: 160.07356 Da
Monoisotopic Mass: 0.1
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]+	161.080836	132.5
[M+Na]+	183.062778	139.5
[M-H]-	159.066284	132.8
[M+NH4]+	178.107383	153.3
[M+K]+	199.036718	140.6
[M+H-H2O]+	143.070820	127.6
[M+HCOO]-	205.071761	155.4
[M+CH3COO]-	219.087411	177.3
[M+Na-2H]-	181.048226	136.7
[M]+	160.07301142	137.3
[M]-	160.07410858	137.3

Literature stripe

literature stripe

Patent stripe

patents stripe