CID 86811212

Methyl 2-chloro-5-methoxynicotinate

Structural Information

Molecular Formula

C₈H₈ClNO₃

SMILES

COC1=CC(=C(N=C1)Cl)C(=O)OC

InChI

InChI=1S/C8H8ClNO3/c1-12-5-3-6(8(11)13-2)7(9)10-4-5/h3-4H,1-2H3

InChIKey

JYKTUKSGCDNJPO-UHFFFAOYSA-N

Compound name

methyl 2-chloro-5-methoxypyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 54
Patents: 201.01927 Da
Monoisotopic Mass: 1.6
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]+	202.026546	135.8
[M+Na]+	224.008488	146.3
[M-H]-	200.011994	138.8
[M+NH4]+	219.053093	155.0
[M+K]+	239.982428	144.1
[M+H-H2O]+	184.016530	130.4
[M+HCOO]-	246.017471	154.8
[M+CH3COO]-	260.033121	182.4
[M+Na-2H]-	221.993936	141.8
[M]+	201.01872142	141.6
[M]-	201.01981858	141.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe