CID 66545169

Methyl 5-chloro-6-cyanonicotinate

Structural Information

Molecular Formula

C₈H₅ClN₂O₂

SMILES

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

InChI

InChI=1S/C8H5ClN2O2/c1-13-8(12)5-2-6(9)7(3-10)11-4-5/h2,4H,1H3

InChIKey

FJPBMRJEHLCFSY-UHFFFAOYSA-N

Compound name

methyl 5-chloro-6-cyanopyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 196.00395 Da
Monoisotopic Mass: 1.4
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]+	197.011226	135.8
[M+Na]+	218.993168	147.9
[M-H]-	194.996674	138.2
[M+NH4]+	214.037773	153.1
[M+K]+	234.967108	144.4
[M+H-H2O]+	179.001210	123.8
[M+HCOO]-	241.002151	151.4
[M+CH3COO]-	255.017801	193.8
[M+Na-2H]-	216.978616	141.2
[M]+	196.00340142	134.4
[M]-	196.00449858	134.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe