CID 53302037

Ethyl 4-(6-chloropyridin-2-yl)butanoate

Structural Information

Molecular Formula

C₁₁H₁₄ClNO₂

SMILES

CCOC(=O)CCCC1=NC(=CC=C1)Cl

InChI

InChI=1S/C11H14ClNO2/c1-2-15-11(14)8-4-6-9-5-3-7-10(12)13-9/h3,5,7H,2,4,6,8H2,1H3

InChIKey

UBLJBQBMJUXBON-UHFFFAOYSA-N

Compound name

ethyl 4-(6-chloro-2-pyridinyl)butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 227.0713 Da
Monoisotopic Mass: 2.7
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]+	228.078576	147.9
[M+Na]+	250.060518	156.2
[M-H]-	226.064024	149.9
[M+NH4]+	245.105123	165.8
[M+K]+	266.034458	152.7
[M+H-H2O]+	210.068560	141.7
[M+HCOO]-	272.069501	165.6
[M+CH3COO]-	286.085151	188.2
[M+Na-2H]-	248.045966	152.8
[M]+	227.07075142	152.9
[M]-	227.07184858	152.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe