CID 466883

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

Structural Information

Molecular Formula
C12H12N2O3
SMILES
CC(=O)C1=CN(C=CC1C#N)C(=O)OCC=C
InChI
InChI=1S/C12H12N2O3/c1-3-6-17-12(16)14-5-4-10(7-13)11(8-14)9(2)15/h3-5,8,10H,1,6H2,2H3
InChIKey
XLEAKIYQARGWGZ-UHFFFAOYSA-N
Compound name
prop-2-enyl 3-acetyl-4-cyano-4H-pyridine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

232.0848 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.09208 150.0
[M+Na]+ 255.07402 159.1
[M-H]- 231.07752 151.8
[M+NH4]+ 250.11862 164.9
[M+K]+ 271.04796 156.6
[M+H-H2O]+ 215.08206 136.7
[M+HCOO]- 277.08300 166.8
[M+CH3COO]- 291.09865 202.0
[M+Na-2H]- 253.05947 151.9
[M]+ 232.08425 146.3
[M]- 232.08535 146.3
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.