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]+ 249.12337 154.2
[M+Na]+ 271.10531 162.5
[M-H]- 247.10881 155.7
[M+NH4]+ 266.14991 168.5
[M+K]+ 287.07925 160.4
[M+H-H2O]+ 231.11335 140.6
[M+HCOO]- 293.11429 170.5
[M+CH3COO]- 307.12994 205.5
[M+Na-2H]- 269.09076 155.7
[M]+ 248.11554 151.4
[M]- 248.11664 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.