CID 466880

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

Structural Information

Molecular Formula
C12H14N2O3
SMILES
CC(C)OC(=O)N1C=CC(C(=C1)C(=O)C)C#N
InChI
InChI=1S/C12H14N2O3/c1-8(2)17-12(16)14-5-4-10(6-13)11(7-14)9(3)15/h4-5,7-8,10H,1-3H3
InChIKey
ZVOQHXSOWQOACJ-UHFFFAOYSA-N
Compound name
propan-2-yl 3-acetyl-4-cyano-4H-pyridine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

234.10045 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.10773 150.8
[M+Na]+ 257.08967 159.4
[M-H]- 233.09317 152.6
[M+NH4]+ 252.13427 165.6
[M+K]+ 273.06361 157.9
[M+H-H2O]+ 217.09771 137.6
[M+HCOO]- 279.09865 166.6
[M+CH3COO]- 293.11430 203.6
[M+Na-2H]- 255.07512 151.7
[M]+ 234.09990 147.2
[M]- 234.10100 147.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.