CID 107329

Aldoxane

Structural Information

Molecular Formula

C₆H₁₂O₃

SMILES

CC1CC(OC(O1)C)O

InChI

InChI=1S/C6H12O3/c1-4-3-6(7)9-5(2)8-4/h4-7H,3H2,1-2H3

InChIKey

XOXZKNZCICKTLL-UHFFFAOYSA-N

Compound name

2,6-dimethyl-1,3-dioxan-4-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 222
Patents: 132.07864 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]+	133.085916	125.5
[M+Na]+	155.067858	132.6
[M-H]-	131.071364	129.2
[M+NH4]+	150.112463	144.6
[M+K]+	171.041798	134.6
[M+H-H2O]+	115.075900	120.9
[M+HCOO]-	177.076841	144.0
[M+CH3COO]-	191.092491	169.2
[M+Na-2H]-	153.053306	132.6
[M]+	132.07809142	124.6
[M]-	132.07918858	124.6

Literature stripe

literature stripe

Patent stripe

patents stripe