CID 23157117

Ethyl 3-(2-chloropyridin-3-yl)propanoate

Structural Information

Molecular Formula

C₁₀H₁₂ClNO₂

SMILES

CCOC(=O)CCC1=C(N=CC=C1)Cl

InChI

InChI=1S/C10H12ClNO2/c1-2-14-9(13)6-5-8-4-3-7-12-10(8)11/h3-4,7H,2,5-6H2,1H3

InChIKey

KQOZEGIHVNZLRC-UHFFFAOYSA-N

Compound name

ethyl 3-(2-chloropyridin-3-yl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 213.05565 Da
Monoisotopic Mass: 2.3
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]+	214.06293	143.2
[M+Na]+	236.04487	152.0
[M-H]-	212.04837	145.4
[M+NH4]+	231.08947	161.7
[M+K]+	252.01881	148.7
[M+H-H2O]+	196.05291	137.2
[M+HCOO]-	258.05385	161.3
[M+CH3COO]-	272.06950	185.2
[M+Na-2H]-	234.03032	148.7
[M]+	213.05510	147.8
[M]-	213.05620	147.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe