CID 466881

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

Structural Information

Molecular Formula
C13H16N2O3
SMILES
CCCCOC(=O)N1C=CC(C(=C1)C(=O)C)C#N
InChI
InChI=1S/C13H16N2O3/c1-3-4-7-18-13(17)15-6-5-11(8-14)12(9-15)10(2)16/h5-6,9,11H,3-4,7H2,1-2H3
InChIKey
YNDOIFYNLDWAKP-UHFFFAOYSA-N
Compound name
butyl 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

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.123366 154.2
[M+Na]+ 271.105308 162.5
[M-H]- 247.108814 155.7
[M+NH4]+ 266.149913 168.5
[M+K]+ 287.079248 160.4
[M+H-H2O]+ 231.113350 140.6
[M+HCOO]- 293.114291 170.5
[M+CH3COO]- 307.129941 205.5
[M+Na-2H]- 269.090756 155.7
[M]+ 248.11554142 151.4
[M]- 248.11663858 151.4
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.