CID 47522

65101-44-2

Structural Information

Molecular Formula
C14H12N2O4
SMILES
COC(=O)C1=CC(=CC=C1)NC(=O)C2=C[N+](=CC=C2)[O-]
InChI
InChI=1S/C14H12N2O4/c1-20-14(18)10-4-2-6-12(8-10)15-13(17)11-5-3-7-16(19)9-11/h2-9H,1H3,(H,15,17)
InChIKey
YFXGLUHJHWNAGZ-UHFFFAOYSA-N
Compound name
methyl 3-[(1-oxidopyridin-1-ium-3-carbonyl)amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

272.0797 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.086976 159.3
[M+Na]+ 295.068918 165.6
[M-H]- 271.072424 163.7
[M+NH4]+ 290.113523 172.4
[M+K]+ 311.042858 158.1
[M+H-H2O]+ 255.076960 155.6
[M+HCOO]- 317.077901 181.6
[M+CH3COO]- 331.093551 188.3
[M+Na-2H]- 293.054366 165.7
[M]+ 272.07915142 157.9
[M]- 272.08024858 157.9
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.