CID 228103

Ethyl 2-cyano-3-phenylpropanoate

Structural Information

Molecular Formula

C₁₂H₁₃NO₂

SMILES

CCOC(=O)C(CC1=CC=CC=C1)C#N

InChI

InChI=1S/C12H13NO2/c1-2-15-12(14)11(9-13)8-10-6-4-3-5-7-10/h3-7,11H,2,8H2,1H3

InChIKey

SYKQOFCBFHMCJV-UHFFFAOYSA-N

Compound name

ethyl 2-cyano-3-phenylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 78
Patents: 203.09464 Da
Monoisotopic Mass: 2.4
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]+	204.10192	146.9
[M+Na]+	226.08386	157.9
[M+NH4]+	221.12846	151.1
[M+K]+	242.05780	148.9
[M-H]-	202.08736	141.0
[M+Na-2H]-	224.06931	150.3
[M]+	203.09409	145.8
[M]-	203.09519	145.8

Literature stripe

literature stripe

Patent stripe

patents stripe