CID 2726298

Maybridge1_005972

Structural Information

Molecular Formula

C₁₃H₁₅ClN₂O₃

SMILES

CCOC(=O)C1=C(C(=O)NC(=C1Cl)C(C)(C)C)C#N

InChI

InChI=1S/C13H15ClN2O3/c1-5-19-12(18)8-7(6-15)11(17)16-10(9(8)14)13(2,3)4/h5H2,1-4H3,(H,16,17)

InChIKey

CNZSMDRNGJLHFY-UHFFFAOYSA-N

Compound name

ethyl 2-tert-butyl-3-chloro-5-cyano-6-oxo-1H-pyridine-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 282.07712 Da
Monoisotopic Mass: 2.1
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]+	283.084396	162.4
[M+Na]+	305.066338	174.0
[M-H]-	281.069844	163.9
[M+NH4]+	300.110943	176.5
[M+K]+	321.040278	169.7
[M+H-H2O]+	265.074380	150.8
[M+HCOO]-	327.075321	174.0
[M+CH3COO]-	341.090971	208.1
[M+Na-2H]-	303.051786	164.1
[M]+	282.07657142	161.7
[M]-	282.07766858	161.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.