CID 5905098

5420-98-4

Structural Information

Molecular Formula

C₁₃H₁₆O₂

SMILES

CC1CCOC(O1)/C=C/C2=CC=CC=C2

InChI

InChI=1S/C13H16O2/c1-11-9-10-14-13(15-11)8-7-12-5-3-2-4-6-12/h2-8,11,13H,9-10H2,1H3/b8-7+

InChIKey

LSEPTNAIKXLPFK-BQYQJAHWSA-N

Compound name

4-methyl-2-[(E)-2-phenylethenyl]-1,3-dioxane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 3
Patents: 204.11504 Da
Monoisotopic Mass: 2.8
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]+	205.12232	145.8
[M+Na]+	227.10426	151.4
[M-H]-	203.10776	153.1
[M+NH4]+	222.14886	162.0
[M+K]+	243.07820	150.8
[M+H-H2O]+	187.11230	138.9
[M+HCOO]-	249.11324	165.1
[M+CH3COO]-	263.12889	183.9
[M+Na-2H]-	225.08971	152.5
[M]+	204.11449	144.0
[M]-	204.11559	144.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe