CID 179526

1,2,4-triethoxybenzene

Structural Information

Molecular Formula

C₁₂H₁₈O₃

SMILES

CCOC1=CC(=C(C=C1)OCC)OCC

InChI

InChI=1S/C12H18O3/c1-4-13-10-7-8-11(14-5-2)12(9-10)15-6-3/h7-9H,4-6H2,1-3H3

InChIKey

MTXHYYFYFLXUEN-UHFFFAOYSA-N

Compound name

1,2,4-triethoxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 282
Patents: 210.1256 Da
Monoisotopic Mass: 3.2
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]+	211.132876	146.2
[M+Na]+	233.114818	154.1
[M-H]-	209.118324	149.9
[M+NH4]+	228.159423	165.6
[M+K]+	249.088758	153.1
[M+H-H2O]+	193.122860	140.0
[M+HCOO]-	255.123801	170.5
[M+CH3COO]-	269.139451	188.7
[M+Na-2H]-	231.100266	151.5
[M]+	210.12505142	152.3
[M]-	210.12614858	152.3

Literature stripe

literature stripe

Patent stripe

patents stripe