CID 78475

1,3-dioxan-5-ol

Structural Information

Molecular Formula

C₄H₈O₃

SMILES

C1C(COCO1)O

InChI

InChI=1S/C4H8O3/c5-4-1-6-3-7-2-4/h4-5H,1-3H2

InChIKey

VCKSNYNNVSOWEE-UHFFFAOYSA-N

Compound name

1,3-dioxan-5-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 1034
Patents: 104.04734 Da
Monoisotopic Mass: -0.8
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]+	105.054616	116.6
[M+Na]+	127.036558	122.6
[M-H]-	103.040064	119.9
[M+NH4]+	122.081163	136.1
[M+K]+	143.010498	125.1
[M+H-H2O]+	87.044600	111.9
[M+HCOO]-	149.045541	135.8
[M+CH3COO]-	163.061191	160.8
[M+Na-2H]-	125.022006	126.1
[M]+	104.04679142	114.2
[M]-	104.04788858	114.2

Literature stripe

literature stripe

Patent stripe

patents stripe