CID 102849

Ethyl phenethyl acetal

Structural Information

Molecular Formula

C₁₂H₁₈O₂

SMILES

CCOC(C)OCCC1=CC=CC=C1

InChI

InChI=1S/C12H18O2/c1-3-13-11(2)14-10-9-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3

InChIKey

QQDGMPOYFGNLMT-UHFFFAOYSA-N

Compound name

2-(1-ethoxyethoxy)ethylbenzene

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 1587
Patents: 194.13068 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]+	195.13796	144.9
[M+Na]+	217.11990	150.7
[M-H]-	193.12340	148.0
[M+NH4]+	212.16450	164.3
[M+K]+	233.09384	149.6
[M+H-H2O]+	177.12794	138.5
[M+HCOO]-	239.12888	167.9
[M+CH3COO]-	253.14453	185.3
[M+Na-2H]-	215.10535	150.2
[M]+	194.13013	148.1
[M]-	194.13123	148.1

Literature stripe

literature stripe

Patent stripe

patents stripe