CID 4142226

Cyano-quinolin-2-yl-acetic acid ethyl ester

Structural Information

Molecular Formula

C₁₄H₁₂N₂O₂

SMILES

CCOC(=O)C(C#N)C1=NC2=CC=CC=C2C=C1

InChI

InChI=1S/C14H12N2O2/c1-2-18-14(17)11(9-15)13-8-7-10-5-3-4-6-12(10)16-13/h3-8,11H,2H2,1H3

InChIKey

ZRSWXKLCOLZXRC-UHFFFAOYSA-N

Compound name

ethyl 2-cyano-2-quinolin-2-ylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 240.08987 Da
Monoisotopic Mass: 2.4
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]+	241.097146	155.9
[M+Na]+	263.079088	165.3
[M-H]-	239.082594	157.8
[M+NH4]+	258.123693	171.0
[M+K]+	279.053028	160.5
[M+H-H2O]+	223.087130	141.8
[M+HCOO]-	285.088071	172.4
[M+CH3COO]-	299.103721	204.0
[M+Na-2H]-	261.064536	160.8
[M]+	240.08932142	152.4
[M]-	240.09041858	152.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.