CID 15027268

2-phenylethyl cyanoacetate

Structural Information

Molecular Formula

C₁₁H₁₁NO₂

SMILES

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

InChI

InChI=1S/C11H11NO2/c12-8-6-11(13)14-9-7-10-4-2-1-3-5-10/h1-5H,6-7,9H2

InChIKey

NZMIRLKHMFERSX-UHFFFAOYSA-N

Compound name

2-phenylethyl 2-cyanoacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 61
Patents: 189.07898 Da
Monoisotopic Mass: 2.2
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	143.1
[M+Na]+	212.06820	154.7
[M+NH4]+	207.11280	147.6
[M+K]+	228.04214	145.1
[M-H]-	188.07170	137.4
[M+Na-2H]-	210.05365	147.0
[M]+	189.07843	142.2
[M]-	189.07953	142.2

Literature stripe

literature stripe

Patent stripe

patents stripe