CID 4607667

1-benzyl-5-(benzyloxy)-4-oxo-1,4-dihydropyridine-2-carbaldehyde

Structural Information

Molecular Formula
C20H17NO3
SMILES
C1=CC=C(C=C1)CN2C=C(C(=O)C=C2C=O)OCC3=CC=CC=C3
InChI
InChI=1S/C20H17NO3/c22-14-18-11-19(23)20(24-15-17-9-5-2-6-10-17)13-21(18)12-16-7-3-1-4-8-16/h1-11,13-14H,12,15H2
InChIKey
MCMWLNPZJNPWFC-UHFFFAOYSA-N
Compound name
1-benzyl-4-oxo-5-phenylmethoxypyridine-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.12085 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.12813 174.5
[M+Na]+ 342.11007 182.8
[M-H]- 318.11357 183.0
[M+NH4]+ 337.15467 186.9
[M+K]+ 358.08401 177.2
[M+H-H2O]+ 302.11811 164.0
[M+HCOO]- 364.11905 197.6
[M+CH3COO]- 378.13470 206.7
[M+Na-2H]- 340.09552 179.5
[M]+ 319.12030 177.2
[M]- 319.12140 177.2
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.