CID 3646561

112039-24-4

Structural Information

Molecular Formula

C₁₂H₁₈O₂

SMILES

CCOCC1=CC=C(C=C1)COCC

InChI

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

InChIKey

FYFNKGINBOBCKR-UHFFFAOYSA-N

Compound name

1,4-bis(ethoxymethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 126
Patents: 194.13068 Da
Monoisotopic Mass: 2.0
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	143.7
[M+Na]+	217.119898	150.8
[M-H]-	193.123404	147.1
[M+NH4]+	212.164503	163.5
[M+K]+	233.093838	149.2
[M+H-H2O]+	177.127940	137.5
[M+HCOO]-	239.128881	167.8
[M+CH3COO]-	253.144531	185.6
[M+Na-2H]-	215.105346	149.7
[M]+	194.13013142	148.0
[M]-	194.13122858	148.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe