CID 47523

65101-47-5

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.0797 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.08698 159.3
[M+Na]+ 295.06892 165.6
[M-H]- 271.07242 163.7
[M+NH4]+ 290.11352 172.4
[M+K]+ 311.04286 158.1
[M+H-H2O]+ 255.07696 155.6
[M+HCOO]- 317.07790 181.6
[M+CH3COO]- 331.09355 188.3
[M+Na-2H]- 293.05437 165.7
[M]+ 272.07915 157.9
[M]- 272.08025 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.