CID 90223

Ethyl n-ethyl-beta-alaninate

Structural Information

Molecular Formula

C₇H₁₅NO₂

SMILES

CCNCCC(=O)OCC

InChI

InChI=1S/C7H15NO2/c1-3-8-6-5-7(9)10-4-2/h8H,3-6H2,1-2H3

InChIKey

CNRWEHBBGLCEHG-UHFFFAOYSA-N

Compound name

ethyl 3-(ethylamino)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 174
Patents: 145.11028 Da
Monoisotopic Mass: 0.4
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]+	146.117556	132.8
[M+Na]+	168.099498	138.8
[M-H]-	144.103004	132.9
[M+NH4]+	163.144103	154.1
[M+K]+	184.073438	139.1
[M+H-H2O]+	128.107540	127.6
[M+HCOO]-	190.108481	157.0
[M+CH3COO]-	204.124131	178.2
[M+Na-2H]-	166.084946	138.3
[M]+	145.10973142	135.1
[M]-	145.11082858	135.1

Literature stripe

literature stripe

Patent stripe

patents stripe