CID 80584

(2,2-diethoxyethyl)benzene

Structural Information

Molecular Formula

C₁₂H₁₈O₂

SMILES

CCOC(CC1=CC=CC=C1)OCC

InChI

InChI=1S/C12H18O2/c1-3-13-12(14-4-2)10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3

InChIKey

FYERTDTXGGOMGT-UHFFFAOYSA-N

Compound name

2,2-diethoxyethylbenzene

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 3164
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]+	195.137956	144.9
[M+Na]+	217.119898	150.7
[M-H]-	193.123404	148.0
[M+NH4]+	212.164503	164.3
[M+K]+	233.093838	149.6
[M+H-H2O]+	177.127940	138.5
[M+HCOO]-	239.128881	167.9
[M+CH3COO]-	253.144531	185.3
[M+Na-2H]-	215.105346	150.2
[M]+	194.13013142	148.1
[M]-	194.13122858	148.1

Literature stripe

literature stripe

Patent stripe

patents stripe