CID 110104

68391-40-2

Structural Information

Molecular Formula

C₇H₁₂O₄

SMILES

CC(=O)OCC1COCCO1

InChI

InChI=1S/C7H12O4/c1-6(8)11-5-7-4-9-2-3-10-7/h7H,2-5H2,1H3

InChIKey

QGQCGVLLMHQWSN-UHFFFAOYSA-N

Compound name

1,4-dioxan-2-ylmethyl acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 9
Patents: 160.07356 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]+	161.080836	132.0
[M+Na]+	183.062778	137.3
[M-H]-	159.066284	136.3
[M+NH4]+	178.107383	149.8
[M+K]+	199.036718	140.3
[M+H-H2O]+	143.070820	126.4
[M+HCOO]-	205.071761	151.2
[M+CH3COO]-	219.087411	174.0
[M+Na-2H]-	181.048226	139.2
[M]+	160.07301142	132.6
[M]-	160.07410858	132.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe