CID 18464584

Methyl 3-cyano-2-phenylpropanoate

Structural Information

Molecular Formula

C₁₁H₁₁NO₂

SMILES

COC(=O)C(CC#N)C1=CC=CC=C1

InChI

InChI=1S/C11H11NO2/c1-14-11(13)10(7-8-12)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3

InChIKey

POZIFRPMDFGLIW-UHFFFAOYSA-N

Compound name

methyl 3-cyano-2-phenylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 50
Patents: 189.07898 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]+	190.08626	142.9
[M+Na]+	212.06820	154.1
[M+NH4]+	207.11280	147.2
[M+K]+	228.04214	145.3
[M-H]-	188.07170	137.0
[M+Na-2H]-	210.05365	146.5
[M]+	189.07843	141.8
[M]-	189.07953	141.8

Literature stripe

literature stripe

Patent stripe

patents stripe