CID 139100

4-acetoxy-2-butanone

Structural Information

Molecular Formula

C₆H₁₀O₃

SMILES

CC(=O)CCOC(=O)C

InChI

InChI=1S/C6H10O3/c1-5(7)3-4-9-6(2)8/h3-4H2,1-2H3

InChIKey

NWCYECXHIYEBJE-UHFFFAOYSA-N

Compound name

3-oxobutyl acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 309
Patents: 130.06299 Da
Monoisotopic Mass: -0.2
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	125.0
[M+Na]+	153.05221	132.5
[M-H]-	129.05571	125.6
[M+NH4]+	148.09681	147.1
[M+K]+	169.02615	133.4
[M+H-H2O]+	113.06025	120.6
[M+HCOO]-	175.06119	148.0
[M+CH3COO]-	189.07684	172.3
[M+Na-2H]-	151.03766	129.7
[M]+	130.06244	127.9
[M]-	130.06354	127.9

Literature stripe

literature stripe

Patent stripe

patents stripe