CID 15027268

99842-68-9

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: 62
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	142.0
[M+Na]+	212.06820	150.9
[M-H]-	188.07170	144.9
[M+NH4]+	207.11280	159.5
[M+K]+	228.04214	148.0
[M+H-H2O]+	172.07624	129.3
[M+HCOO]-	234.07718	162.0
[M+CH3COO]-	248.09283	194.1
[M+Na-2H]-	210.05365	147.4
[M]+	189.07843	138.8
[M]-	189.07953	138.8

Literature stripe

literature stripe

Patent stripe

patents stripe