CID 64811

2-phenethyl-1,3-dioxolane

Structural Information

Molecular Formula

C₁₁H₁₄O₂

SMILES

C1COC(O1)CCC2=CC=CC=C2

InChI

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

InChIKey

LEBHHJDUAJKLKG-UHFFFAOYSA-N

Compound name

2-(2-phenylethyl)-1,3-dioxolane

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 7
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]+	179.106656	137.5
[M+Na]+	201.088598	143.4
[M-H]-	177.092104	144.8
[M+NH4]+	196.133203	156.3
[M+K]+	217.062538	143.9
[M+H-H2O]+	161.096640	131.5
[M+HCOO]-	223.097581	159.4
[M+CH3COO]-	237.113231	177.8
[M+Na-2H]-	199.074046	144.4
[M]+	178.09883142	137.5
[M]-	178.09992858	137.5

Literature stripe

literature stripe

Patent stripe

patents stripe