CID 521246

Acetoin acetate

Structural Information

Molecular Formula

C₆H₁₀O₃

SMILES

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

InChI

InChI=1S/C6H10O3/c1-4(7)5(2)9-6(3)8/h5H,1-3H3

InChIKey

ZKPTYCJWRHHBOW-UHFFFAOYSA-N

Compound name

3-oxobutan-2-yl acetate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 425
Patents: 130.06299 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]+	131.07027	126.4
[M+Na]+	153.05221	135.6
[M+NH4]+	148.09681	133.2
[M+K]+	169.02615	132.5
[M-H]-	129.05571	124.3
[M+Na-2H]-	151.03766	128.8
[M]+	130.06244	126.7
[M]-	130.06354	126.7

Literature stripe

literature stripe

Patent stripe

patents stripe