CID 12807996

(2,2,2-trimethoxyethyl)benzene

Structural Information

Molecular Formula

C₁₁H₁₆O₃

SMILES

COC(CC1=CC=CC=C1)(OC)OC

InChI

InChI=1S/C11H16O3/c1-12-11(13-2,14-3)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3

InChIKey

ILUBBACPXXDRBI-UHFFFAOYSA-N

Compound name

2,2,2-trimethoxyethylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 196.10994 Da
Monoisotopic Mass: 1.8
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]+	197.117216	143.0
[M+Na]+	219.099158	149.9
[M-H]-	195.102664	146.5
[M+NH4]+	214.143763	162.5
[M+K]+	235.073098	149.6
[M+H-H2O]+	179.107200	137.2
[M+HCOO]-	241.108141	166.1
[M+CH3COO]-	255.123791	183.8
[M+Na-2H]-	217.084606	150.9
[M]+	196.10939142	147.6
[M]-	196.11048858	147.6

Literature stripe

literature stripe

Patent stripe

patents stripe