CID 266914

1,4-dimethoxybutan-2-one

Structural Information

Molecular Formula

C₆H₁₂O₃

SMILES

COCCC(=O)COC

InChI

InChI=1S/C6H12O3/c1-8-4-3-6(7)5-9-2/h3-5H2,1-2H3

InChIKey

WDVLUEIBBKAGNQ-UHFFFAOYSA-N

Compound name

1,4-dimethoxybutan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 35
Patents: 132.07864 Da
Monoisotopic Mass: -0.4
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	126.6
[M+Na]+	155.06786	136.5
[M+NH4]+	150.11246	133.9
[M+K]+	171.04180	131.8
[M-H]-	131.07136	125.2
[M+Na-2H]-	153.05331	129.9
[M]+	132.07809	127.3
[M]-	132.07919	127.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe