CID 520318

27472-21-5

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

2
Annotation Hits: 1
References: 45
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]+	206.117556	143.2
[M+Na]+	228.099498	153.2
[M-H]-	204.103004	146.6
[M+NH4]+	223.144103	160.8
[M+K]+	244.073438	150.6
[M+H-H2O]+	188.107540	130.8
[M+HCOO]-	250.108481	163.7
[M+CH3COO]-	264.124131	199.5
[M+Na-2H]-	226.084946	148.3
[M]+	205.10973142	142.4
[M]-	205.11082858	142.4

Literature stripe

literature stripe

Patent stripe

patents stripe