CID 54345126

1-(1,4-dioxan-2-yl)ethan-1-one

Structural Information

Molecular Formula

C₆H₁₀O₃

SMILES

CC(=O)C1COCCO1

InChI

InChI=1S/C6H10O3/c1-5(7)6-4-8-2-3-9-6/h6H,2-4H2,1H3

InChIKey

UBUGZBNRJIFIRK-UHFFFAOYSA-N

Compound name

1-(1,4-dioxan-2-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 49
Patents: 130.06299 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]+	131.07027	124.8
[M+Na]+	153.05221	135.7
[M+NH4]+	148.09681	133.0
[M+K]+	169.02615	131.7
[M-H]-	129.05571	128.4
[M+Na-2H]-	151.03766	128.9
[M]+	130.06244	127.2
[M]-	130.06354	127.2

Literature stripe

literature stripe

Patent stripe

patents stripe