CID 81589

Ethyl 4-cyanobenzoate

Structural Information

Molecular Formula

C₁₀H₉NO₂

SMILES

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

InChI

InChI=1S/C10H9NO2/c1-2-13-10(12)9-5-3-8(7-11)4-6-9/h3-6H,2H2,1H3

InChIKey

JLSSWDFCYXSLQX-UHFFFAOYSA-N

Compound name

ethyl 4-cyanobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 236
Patents: 175.06332 Da
Monoisotopic Mass: 2.5
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]+	176.07060	137.7
[M+Na]+	198.05254	149.7
[M+NH4]+	193.09714	142.3
[M+K]+	214.02648	140.7
[M-H]-	174.05604	132.1
[M+Na-2H]-	196.03799	141.7
[M]+	175.06277	136.9
[M]-	175.06387	136.9

Literature stripe

literature stripe

Patent stripe

patents stripe