CID 22271422

Methyl 6-chloro-5-iodonicotinate

Structural Information

Molecular Formula

C₇H₅ClINO₂

SMILES

COC(=O)C1=CC(=C(N=C1)Cl)I

InChI

InChI=1S/C7H5ClINO2/c1-12-7(11)4-2-5(9)6(8)10-3-4/h2-3H,1H3

InChIKey

YAPLBMSIZCFNBR-UHFFFAOYSA-N

Compound name

methyl 6-chloro-5-iodopyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 52
Patents: 296.90536 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]+	297.91264	139.1
[M+Na]+	319.89458	142.5
[M-H]-	295.89808	135.0
[M+NH4]+	314.93918	153.7
[M+K]+	335.86852	145.6
[M+H-H2O]+	279.90262	130.2
[M+HCOO]-	341.90356	153.1
[M+CH3COO]-	355.91921	188.8
[M+Na-2H]-	317.88003	133.2
[M]+	296.90481	140.3
[M]-	296.90591	140.3

Literature stripe

literature stripe

Patent stripe

patents stripe