CID 95634

2-benzyl-4-methyl-1,3-dioxane

Structural Information

Molecular Formula

C₁₂H₁₆O₂

SMILES

CC1CCOC(O1)CC2=CC=CC=C2

InChI

InChI=1S/C12H16O2/c1-10-7-8-13-12(14-10)9-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3

InChIKey

BKOLAFYRIGGULV-UHFFFAOYSA-N

Compound name

2-benzyl-4-methyl-1,3-dioxane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 7
Patents: 192.11504 Da
Monoisotopic Mass: 2.6
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]+	193.12232	142.1
[M+Na]+	215.10426	156.0
[M+NH4]+	210.14886	151.7
[M+K]+	231.07820	149.2
[M-H]-	191.10776	149.6
[M+Na-2H]-	213.08971	149.7
[M]+	192.11449	146.4
[M]-	192.11559	146.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe