CID 319932

3-(3,4-dimethoxyphenyl)propanenitrile

Structural Information

Molecular Formula

C₁₁H₁₃NO₂

SMILES

COC1=C(C=C(C=C1)CCC#N)OC

InChI

InChI=1S/C11H13NO2/c1-13-10-6-5-9(4-3-7-12)8-11(10)14-2/h5-6,8H,3-4H2,1-2H3

InChIKey

LECKQPWCSYMCDR-UHFFFAOYSA-N

Compound name

3-(3,4-dimethoxyphenyl)propanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 44
Patents: 191.09464 Da
Monoisotopic Mass: 1.4
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]+	192.10192	140.5
[M+Na]+	214.08386	153.0
[M+NH4]+	209.12846	145.4
[M+K]+	230.05780	143.3
[M-H]-	190.08736	135.4
[M+Na-2H]-	212.06931	144.7
[M]+	191.09409	140.0
[M]-	191.09519	140.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe