CID 14116704

Ethyl 4-chloronicotinate

Structural Information

Molecular Formula

C₈H₈ClNO₂

SMILES

CCOC(=O)C1=C(C=CN=C1)Cl

InChI

InChI=1S/C8H8ClNO2/c1-2-12-8(11)6-5-10-4-3-7(6)9/h3-5H,2H2,1H3

InChIKey

STYWLPMGYBPSRJ-UHFFFAOYSA-N

Compound name

ethyl 4-chloropyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 115
Patents: 185.02435 Da
Monoisotopic Mass: 1.7
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]+	186.03163	134.6
[M+Na]+	208.01357	148.6
[M+NH4]+	203.05817	142.9
[M+K]+	223.98751	142.1
[M-H]-	184.01707	135.8
[M+Na-2H]-	205.99902	141.8
[M]+	185.02380	137.2
[M]-	185.02490	137.2

Literature stripe

literature stripe

Patent stripe

patents stripe