CID 107545

4361-84-6

Structural Information

Molecular Formula

C₁₈H₂₃ClN₂O₂

SMILES

CCCCN(CCCl)C1=CC=C(C=C1)C=C(C#N)C(=O)OCC

InChI

InChI=1S/C18H23ClN2O2/c1-3-5-11-21(12-10-19)17-8-6-15(7-9-17)13-16(14-20)18(22)23-4-2/h6-9,13H,3-5,10-12H2,1-2H3

InChIKey

GNGFSYHRAPOLNI-UHFFFAOYSA-N

Compound name

ethyl 3-[4-[butyl(2-chloroethyl)amino]phenyl]-2-cyanoprop-2-enoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
Patents: 334.1448 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]+	335.152076	181.3
[M+Na]+	357.134018	188.5
[M-H]-	333.137524	184.6
[M+NH4]+	352.178623	194.7
[M+K]+	373.107958	183.4
[M+H-H2O]+	317.142060	168.0
[M+HCOO]-	379.143001	195.8
[M+CH3COO]-	393.158651	224.0
[M+Na-2H]-	355.119466	180.6
[M]+	334.14425142	181.8
[M]-	334.14534858	181.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe