CID 89734

2-methoxyethyl acetoacetate

Structural Information

Molecular Formula

C₇H₁₂O₄

SMILES

CC(=O)CC(=O)OCCOC

InChI

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

InChIKey

PLHCSZRZWOWUBW-UHFFFAOYSA-N

Compound name

2-methoxyethyl 3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1418
Patents: 160.07356 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]+	161.08084	132.5
[M+Na]+	183.06278	139.5
[M-H]-	159.06628	132.8
[M+NH4]+	178.10738	153.3
[M+K]+	199.03672	140.6
[M+H-H2O]+	143.07082	127.6
[M+HCOO]-	205.07176	155.4
[M+CH3COO]-	219.08741	177.3
[M+Na-2H]-	181.04823	136.7
[M]+	160.07301	137.3
[M]-	160.07411	137.3

Literature stripe

literature stripe

Patent stripe

patents stripe