CID 279718

Ethyl 2-(4-cyanophenyl)acetate

Structural Information

Molecular Formula

C₁₁H₁₁NO₂

SMILES

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

InChI

InChI=1S/C11H11NO2/c1-2-14-11(13)7-9-3-5-10(8-12)6-4-9/h3-6H,2,7H2,1H3

InChIKey

DFEWKWBIPMKGFG-UHFFFAOYSA-N

Compound name

ethyl 2-(4-cyanophenyl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 161
Patents: 189.07898 Da
Monoisotopic Mass: 2.0
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	141.3
[M+Na]+	212.06820	151.1
[M-H]-	188.07170	144.7
[M+NH4]+	207.11280	159.2
[M+K]+	228.04214	148.4
[M+H-H2O]+	172.07624	129.0
[M+HCOO]-	234.07718	161.4
[M+CH3COO]-	248.09283	195.1
[M+Na-2H]-	210.05365	146.2
[M]+	189.07843	138.5
[M]-	189.07953	138.5

Literature stripe

literature stripe

Patent stripe

patents stripe