CID 24115

Acetyl isobutyryl

Structural Information

Molecular Formula

C₆H₁₀O₂

SMILES

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

InChI

InChI=1S/C6H10O2/c1-4(2)6(8)5(3)7/h4H,1-3H3

InChIKey

JENYBWHRLYZSSZ-UHFFFAOYSA-N

Compound name

4-methylpentane-2,3-dione

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 488
Patents: 114.06808 Da
Monoisotopic Mass: 0.6
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]+	115.07536	121.6
[M+Na]+	137.05730	128.8
[M-H]-	113.06080	122.3
[M+NH4]+	132.10190	144.3
[M+K]+	153.03124	129.8
[M+H-H2O]+	97.065340	117.6
[M+HCOO]-	159.06628	143.4
[M+CH3COO]-	173.08193	171.9
[M+Na-2H]-	135.04275	125.2
[M]+	114.06753	122.5
[M]-	114.06863	122.5

Literature stripe

literature stripe

Patent stripe

patents stripe