CID 466885

But-3-enyl 3-acetyl-4-cyano-4h-pyridine-1-carboxylate

Structural Information

Molecular Formula
C13H14N2O3
SMILES
CC(=O)C1=CN(C=CC1C#N)C(=O)OCCC=C
InChI
InChI=1S/C13H14N2O3/c1-3-4-7-18-13(17)15-6-5-11(8-14)12(9-15)10(2)16/h3,5-6,9,11H,1,4,7H2,2H3
InChIKey
AFTGNDNJOLPBPT-UHFFFAOYSA-N
Compound name
but-3-enyl 3-acetyl-4-cyano-4H-pyridine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

246.10045 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.10773 154.0
[M+Na]+ 269.08967 162.6
[M-H]- 245.09317 155.6
[M+NH4]+ 264.13427 168.3
[M+K]+ 285.06361 159.9
[M+H-H2O]+ 229.09771 140.5
[M+HCOO]- 291.09865 170.5
[M+CH3COO]- 305.11430 204.7
[M+Na-2H]- 267.07512 155.4
[M]+ 246.09990 150.6
[M]- 246.10100 150.6
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.