CID 520318

3,4-diethoxyphenylacetonitrile

Structural Information

Molecular Formula

C₁₂H₁₅NO₂

SMILES

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

InChI

InChI=1S/C12H15NO2/c1-3-14-11-6-5-10(7-8-13)9-12(11)15-4-2/h5-6,9H,3-4,7H2,1-2H3

InChIKey

OBDKFHFLERWBBI-UHFFFAOYSA-N

Compound name

2-(3,4-diethoxyphenyl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 46
Patents: 205.11028 Da
Monoisotopic Mass: 1.9
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]+	206.11756	144.6
[M+Na]+	228.09950	156.9
[M+NH4]+	223.14410	149.3
[M+K]+	244.07344	147.0
[M-H]-	204.10300	139.4
[M+Na-2H]-	226.08495	148.5
[M]+	205.10973	144.1
[M]-	205.11083	144.1

Literature stripe

literature stripe

Patent stripe

patents stripe