CID 13026687

Ethyl 3-cyanobenzoate

Structural Information

Molecular Formula

C₁₀H₉NO₂

SMILES

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

InChI

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

InChIKey

ZKXMKMLGUYSGNS-UHFFFAOYSA-N

Compound name

ethyl 3-cyanobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 94
Patents: 175.06332 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]+	176.07060	137.3
[M+Na]+	198.05254	147.4
[M-H]-	174.05604	140.8
[M+NH4]+	193.09714	155.6
[M+K]+	214.02648	144.9
[M+H-H2O]+	158.06058	125.1
[M+HCOO]-	220.06152	157.6
[M+CH3COO]-	234.07717	192.4
[M+Na-2H]-	196.03799	142.6
[M]+	175.06277	134.1
[M]-	175.06387	134.1

Literature stripe

literature stripe

Patent stripe

patents stripe