CID 688356

Ethyl 2-cyano-3-(1h-indol-3-yl)acrylate

Structural Information

Molecular Formula

C₁₄H₁₂N₂O₂

SMILES

CCOC(=O)/C(=C/C1=CNC2=CC=CC=C21)/C#N

InChI

InChI=1S/C14H12N2O2/c1-2-18-14(17)10(8-15)7-11-9-16-13-6-4-3-5-12(11)13/h3-7,9,16H,2H2,1H3/b10-7+

InChIKey

XDRLIASMKGKPDX-JXMROGBWSA-N

Compound name

ethyl (E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 48
Patents: 240.08987 Da
Monoisotopic Mass: 2.6
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]+	241.09715	159.9
[M+Na]+	263.07909	170.1
[M-H]-	239.08259	160.9
[M+NH4]+	258.12369	176.1
[M+K]+	279.05303	163.9
[M+H-H2O]+	223.08713	146.2
[M+HCOO]-	285.08807	177.1
[M+CH3COO]-	299.10372	200.0
[M+Na-2H]-	261.06454	162.5
[M]+	240.08932	155.9
[M]-	240.09042	155.9

Literature stripe

literature stripe

Patent stripe

patents stripe