CID 80614

6324-78-3

Structural Information

Molecular Formula

C₁₁H₁₆O₃

SMILES

CC1=CC=C(C=C1)OCC(OC)OC

InChI

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

InChIKey

QRKQKOWDVJJBOE-UHFFFAOYSA-N

Compound name

1-(2,2-dimethoxyethoxy)-4-methylbenzene

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 53
Patents: 196.10994 Da
Monoisotopic Mass: 2.1
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	142.5
[M+Na]+	219.099158	149.6
[M-H]-	195.102664	146.2
[M+NH4]+	214.143763	162.1
[M+K]+	235.073098	149.4
[M+H-H2O]+	179.107200	136.4
[M+HCOO]-	241.108141	166.1
[M+CH3COO]-	255.123791	185.4
[M+Na-2H]-	217.084606	147.7
[M]+	196.10939142	147.3
[M]-	196.11048858	147.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe