CID 2796614

Ethyl 2-chloronicotinate

Structural Information

Molecular Formula

C₈H₈ClNO₂

SMILES

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

InChI

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

InChIKey

PMIMPBYTPPRBGD-UHFFFAOYSA-N

Compound name

ethyl 2-chloropyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1059
Patents: 185.02435 Da
Monoisotopic Mass: 2.0
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	133.8
[M+Na]+	208.01357	143.4
[M-H]-	184.01707	136.3
[M+NH4]+	203.05817	153.4
[M+K]+	223.98751	140.6
[M+H-H2O]+	168.02161	128.2
[M+HCOO]-	230.02255	152.5
[M+CH3COO]-	244.03820	179.2
[M+Na-2H]-	205.99902	140.3
[M]+	185.02380	137.6
[M]-	185.02490	137.6

Literature stripe

literature stripe

Patent stripe

patents stripe