CID 11368235

Benzyl 3,4-dihydro-4-oxo-pyridine-1(2h)-carboxylate

Structural Information

Molecular Formula
C13H13NO3
SMILES
C1CN(C=CC1=O)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C13H13NO3/c15-12-6-8-14(9-7-12)13(16)17-10-11-4-2-1-3-5-11/h1-6,8H,7,9-10H2
InChIKey
OAKHYPNVCUHASC-UHFFFAOYSA-N
Compound name
benzyl 4-oxo-2,3-dihydropyridine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

64
Patents

231.08954 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.09682 150.3
[M+Na]+ 254.07876 156.5
[M-H]- 230.08226 155.2
[M+NH4]+ 249.12336 166.4
[M+K]+ 270.05270 154.1
[M+H-H2O]+ 214.08680 142.1
[M+HCOO]- 276.08774 170.9
[M+CH3COO]- 290.10339 187.4
[M+Na-2H]- 252.06421 155.1
[M]+ 231.08899 149.2
[M]- 231.09009 149.2
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

patents stripe