CID 79601

2-benzyl-1,3-dioxane

Structural Information

Molecular Formula

C₁₁H₁₄O₂

SMILES

C1COC(OC1)CC2=CC=CC=C2

InChI

InChI=1S/C11H14O2/c1-2-5-10(6-3-1)9-11-12-7-4-8-13-11/h1-3,5-6,11H,4,7-9H2

InChIKey

OYXWNUNPFXKSEM-UHFFFAOYSA-N

Compound name

2-benzyl-1,3-dioxane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 121
Patents: 178.09938 Da
Monoisotopic Mass: 2.2
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]+	179.10666	138.2
[M+Na]+	201.08860	151.9
[M+NH4]+	196.13320	147.9
[M+K]+	217.06254	145.0
[M-H]-	177.09210	145.5
[M+Na-2H]-	199.07405	146.2
[M]+	178.09883	142.3
[M]-	178.09993	142.3

Literature stripe

literature stripe

Patent stripe

patents stripe