CID 44168

Benzoic acid, 3-((4-pyridinylcarbonyl)amino)-, n-oxide

Structural Information

Molecular Formula
C13H10N2O4
SMILES
C1=CC(=CC=C1C(=O)O)NC(=O)C2=CC=[N+](C=C2)[O-]
InChI
InChI=1S/C13H10N2O4/c16-12(9-5-7-15(19)8-6-9)14-11-3-1-10(2-4-11)13(17)18/h1-8H,(H,14,16)(H,17,18)
InChIKey
MDBUUKNNYXYBSL-UHFFFAOYSA-N
Compound name
4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

258.06406 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.071336 154.1
[M+Na]+ 281.053278 160.3
[M-H]- 257.056784 157.2
[M+NH4]+ 276.097883 166.9
[M+K]+ 297.027218 152.1
[M+H-H2O]+ 241.061320 150.8
[M+HCOO]- 303.062261 175.2
[M+CH3COO]- 317.077911 183.3
[M+Na-2H]- 279.038726 160.7
[M]+ 258.06351142 150.6
[M]- 258.06460858 150.6
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