CID 11984503

N-2-pyridinyl-beta-alanine ethyl ester

Structural Information

Molecular Formula

C₁₀H₁₄N₂O₂

SMILES

CCOC(=O)CCNC1=CC=CC=N1

InChI

InChI=1S/C10H14N2O2/c1-2-14-10(13)6-8-12-9-5-3-4-7-11-9/h3-5,7H,2,6,8H2,1H3,(H,11,12)

InChIKey

UITNIDFEANEWPC-UHFFFAOYSA-N

Compound name

ethyl 3-(pyridin-2-ylamino)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 142
Patents: 194.10553 Da
Monoisotopic Mass: 1.9
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]+	195.112806	142.6
[M+Na]+	217.094748	148.7
[M-H]-	193.098254	144.5
[M+NH4]+	212.139353	160.2
[M+K]+	233.068688	147.3
[M+H-H2O]+	177.102790	135.1
[M+HCOO]-	239.103731	166.2
[M+CH3COO]-	253.119381	185.1
[M+Na-2H]-	215.080196	149.4
[M]+	194.10498142	144.0
[M]-	194.10607858	144.0

Literature stripe

literature stripe

Patent stripe

patents stripe