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: 24
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]+	197.01123	135.7
[M+Na]+	218.99317	148.9
[M+NH4]+	214.03777	140.2
[M+K]+	234.96711	140.1
[M-H]-	194.99667	129.6
[M+Na-2H]-	216.97862	139.9
[M]+	196.00340	135.2
[M]-	196.00450	135.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe