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]+ 249.12337 154.9
[M+Na]+ 271.10531 163.0
[M-H]- 247.10881 156.5
[M+NH4]+ 266.14991 169.1
[M+K]+ 287.07925 161.3
[M+H-H2O]+ 231.11335 141.4
[M+HCOO]- 293.11429 170.3
[M+CH3COO]- 307.12994 206.3
[M+Na-2H]- 269.09076 155.2
[M]+ 248.11554 151.5
[M]- 248.11664 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.