CID 703265

1-(3,4-diethoxyphenyl)ethan-1-one

Structural Information

Molecular Formula

C₁₂H₁₆O₃

SMILES

CCOC1=C(C=C(C=C1)C(=O)C)OCC

InChI

InChI=1S/C12H16O3/c1-4-14-11-7-6-10(9(3)13)8-12(11)15-5-2/h6-8H,4-5H2,1-3H3

InChIKey

GYFUKZCPECCHTB-UHFFFAOYSA-N

Compound name

1-(3,4-diethoxyphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 208.10994 Da
Monoisotopic Mass: 2.5
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]+	209.117216	144.8
[M+Na]+	231.099158	152.7
[M-H]-	207.102664	148.7
[M+NH4]+	226.143763	164.1
[M+K]+	247.073098	151.7
[M+H-H2O]+	191.107200	138.8
[M+HCOO]-	253.108141	168.3
[M+CH3COO]-	267.123791	188.7
[M+Na-2H]-	229.084606	148.9
[M]+	208.10939142	149.6
[M]-	208.11048858	149.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe