CID 18412438

211915-96-7

Structural Information

Molecular Formula

C₇H₇ClN₂O₂

SMILES

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

InChI

InChI=1S/C7H7ClN2O2/c1-12-7(11)4-2-5(9)6(8)10-3-4/h2-3H,9H2,1H3

InChIKey

BENHZYFIGMDHEB-UHFFFAOYSA-N

Compound name

methyl 5-amino-6-chloropyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 96
Patents: 186.0196 Da
Monoisotopic Mass: 1.0
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]+	187.02688	134.4
[M+Na]+	209.00882	144.5
[M-H]-	185.01232	136.9
[M+NH4]+	204.05342	153.6
[M+K]+	224.98276	141.5
[M+H-H2O]+	169.01686	129.0
[M+HCOO]-	231.01780	153.9
[M+CH3COO]-	245.03345	181.6
[M+Na-2H]-	206.99427	139.9
[M]+	186.01905	136.5
[M]-	186.02015	136.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe