CID 3492859

Ns00016105

Structural Information

Molecular Formula

C₁₄H₁₆N₂O₂S

SMILES

CCOC(=O)C(=CN1CCCC1C2=CC=CS2)C#N

InChI

InChI=1S/C14H16N2O2S/c1-2-18-14(17)11(9-15)10-16-7-3-5-12(16)13-6-4-8-19-13/h4,6,8,10,12H,2-3,5,7H2,1H3

InChIKey

UKLNLYQKFHBEBJ-UHFFFAOYSA-N

Compound name

ethyl 2-cyano-3-(2-thiophen-2-ylpyrrolidin-1-yl)prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 276.09326 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]+	277.100536	171.8
[M+Na]+	299.082478	180.4
[M-H]-	275.085984	176.4
[M+NH4]+	294.127083	188.6
[M+K]+	315.056418	176.2
[M+H-H2O]+	259.090520	158.1
[M+HCOO]-	321.091461	184.2
[M+CH3COO]-	335.107111	205.1
[M+Na-2H]-	297.067926	167.3
[M]+	276.09271142	168.0
[M]-	276.09380858	168.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.