CID 18179616

63987-74-6

Structural Information

Molecular Formula
C13H11NO3
SMILES
C1=CC=C(C=C1)CN2C=CC(=CC2=O)C(=O)O
InChI
InChI=1S/C13H11NO3/c15-12-8-11(13(16)17)6-7-14(12)9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17)
InChIKey
DBDXICAOJOTYBI-UHFFFAOYSA-N
Compound name
1-benzyl-2-oxopyridine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

229.0739 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.081176 147.6
[M+Na]+ 252.063118 156.2
[M-H]- 228.066624 152.2
[M+NH4]+ 247.107723 163.4
[M+K]+ 268.037058 152.5
[M+H-H2O]+ 212.071160 139.9
[M+HCOO]- 274.072101 169.6
[M+CH3COO]- 288.087751 186.8
[M+Na-2H]- 250.048566 153.3
[M]+ 229.07335142 148.1
[M]- 229.07444858 148.1
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

patents stripe