CID 228548

4,4-dimethoxy-2-butanone

Structural Information

Molecular Formula

C₆H₁₂O₃

SMILES

CC(=O)CC(OC)OC

InChI

InChI=1S/C6H12O3/c1-5(7)4-6(8-2)9-3/h6H,4H2,1-3H3

InChIKey

PJCCSZUMZMCWSX-UHFFFAOYSA-N

Compound name

4,4-dimethoxybutan-2-one

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 1
References: 1336
Patents: 132.07864 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]+	133.08592	126.5
[M+Na]+	155.06786	133.6
[M-H]-	131.07136	127.0
[M+NH4]+	150.11246	148.5
[M+K]+	171.04180	135.1
[M+H-H2O]+	115.07590	122.0
[M+HCOO]-	177.07684	149.3
[M+CH3COO]-	191.09249	173.9
[M+Na-2H]-	153.05331	131.2
[M]+	132.07809	130.2
[M]-	132.07919	130.2

Literature stripe

literature stripe

Patent stripe

patents stripe