CID 2762498

Ethyl 3-chloroisonicotinate

Structural Information

Molecular Formula

C₈H₈ClNO₂

SMILES

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

InChI

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

InChIKey

VNSAFDGQUZWUFE-UHFFFAOYSA-N

Compound name

ethyl 3-chloropyridine-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 41
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]+	186.031626	133.8
[M+Na]+	208.013568	143.4
[M-H]-	184.017074	136.3
[M+NH4]+	203.058173	153.4
[M+K]+	223.987508	140.6
[M+H-H2O]+	168.021610	128.2
[M+HCOO]-	230.022551	152.5
[M+CH3COO]-	244.038201	179.2
[M+Na-2H]-	205.999016	140.3
[M]+	185.02380142	137.6
[M]-	185.02489858	137.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe