CID 536884

4,4-diethoxybutan-2-one

Structural Information

Molecular Formula

C₈H₁₆O₃

SMILES

CCOC(CC(=O)C)OCC

InChI

InChI=1S/C8H16O3/c1-4-10-8(11-5-2)6-7(3)9/h8H,4-6H2,1-3H3

InChIKey

MLNXBDIOCRSFNI-UHFFFAOYSA-N

Compound name

4,4-diethoxybutan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 84
Patents: 160.10994 Da
Monoisotopic Mass: 0.5
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]+	161.117216	136.0
[M+Na]+	183.099158	142.3
[M-H]-	159.102664	136.1
[M+NH4]+	178.143763	156.9
[M+K]+	199.073098	143.3
[M+H-H2O]+	143.107200	131.1
[M+HCOO]-	205.108141	158.1
[M+CH3COO]-	219.123791	180.0
[M+Na-2H]-	181.084606	139.6
[M]+	160.10939142	140.5
[M]-	160.11048858	140.5

Literature stripe

literature stripe

Patent stripe

patents stripe