CID 466882

Isobutyl 3-acetyl-4-cyano-4h-pyridine-1-carboxylate

Structural Information

Molecular Formula
C13H16N2O3
SMILES
CC(C)COC(=O)N1C=CC(C(=C1)C(=O)C)C#N
InChI
InChI=1S/C13H16N2O3/c1-9(2)8-18-13(17)15-5-4-11(6-14)12(7-15)10(3)16/h4-5,7,9,11H,8H2,1-3H3
InChIKey
XQEXRTHJBUVOAR-UHFFFAOYSA-N
Compound name
2-methylpropyl 3-acetyl-4-cyano-4H-pyridine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

248.11609 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.123366 154.9
[M+Na]+ 271.105308 163.0
[M-H]- 247.108814 156.5
[M+NH4]+ 266.149913 169.1
[M+K]+ 287.079248 161.3
[M+H-H2O]+ 231.113350 141.4
[M+HCOO]- 293.114291 170.3
[M+CH3COO]- 307.129941 206.3
[M+Na-2H]- 269.090756 155.2
[M]+ 248.11554142 151.5
[M]- 248.11663858 151.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.