CID 466884

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

Structural Information

Molecular Formula
C12H12N2O3
SMILES
CC(=C)OC(=O)N1C=CC(C(=C1)C(=O)C)C#N
InChI
InChI=1S/C12H12N2O3/c1-8(2)17-12(16)14-5-4-10(6-13)11(7-14)9(3)15/h4-5,7,10H,1H2,2-3H3
InChIKey
ULRYCHBWQYCFGJ-UHFFFAOYSA-N
Compound name
prop-1-en-2-yl 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

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.09208 150.7
[M+Na]+ 255.07402 159.4
[M-H]- 231.07752 152.5
[M+NH4]+ 250.11862 165.4
[M+K]+ 271.04796 157.4
[M+H-H2O]+ 215.08206 137.4
[M+HCOO]- 277.08300 166.5
[M+CH3COO]- 291.09865 202.9
[M+Na-2H]- 253.05947 151.4
[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

literature stripe

Patent stripe

No patent data available for this compound.