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

5
Annotation Hits: 0
References: 491
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	124.8
[M+Na]+	153.05221	132.1
[M-H]-	129.05571	125.5
[M+NH4]+	148.09681	146.9
[M+K]+	169.02615	133.5
[M+H-H2O]+	113.06025	120.6
[M+HCOO]-	175.06119	146.9
[M+CH3COO]-	189.07684	173.2
[M+Na-2H]-	151.03766	128.3
[M]+	130.06244	127.1
[M]-	130.06354	127.1

Literature stripe

literature stripe

Patent stripe

patents stripe