CID 107548

4421-21-0

Structural Information

Molecular Formula

C₂₁H₂₂N₂O₃

SMILES

CCOC1=CC=C(C=C1)N(C)C2=CC=C(C=C2)C=C(C#N)C(=O)OCC

InChI

InChI=1S/C21H22N2O3/c1-4-25-20-12-10-19(11-13-20)23(3)18-8-6-16(7-9-18)14-17(15-22)21(24)26-5-2/h6-14H,4-5H2,1-3H3

InChIKey

PGMSFYPRNSBTIQ-UHFFFAOYSA-N

Compound name

ethyl 2-cyano-3-[4-(4-ethoxy-N-methylanilino)phenyl]prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
Patents: 350.16306 Da
Monoisotopic Mass: 4.4
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]+	351.170336	189.3
[M+Na]+	373.152278	196.2
[M-H]-	349.155784	194.9
[M+NH4]+	368.196883	200.6
[M+K]+	389.126218	191.8
[M+H-H2O]+	333.160320	173.7
[M+HCOO]-	395.161261	207.9
[M+CH3COO]-	409.176911	227.8
[M+Na-2H]-	371.137726	188.6
[M]+	350.16251142	187.5
[M]-	350.16360858	187.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe