CID 510741

Benzenebutanoic acid, 3-[(1-oxido-2-pyridinyl)methoxy]-a,g-dioxo-

Structural Information

Molecular Formula
C16H13NO6
SMILES
C1=CC=[N+](C(=C1)COC2=CC=CC(=C2)C(=O)CC(=O)C(=O)O)[O-]
InChI
InChI=1S/C16H13NO6/c18-14(9-15(19)16(20)21)11-4-3-6-13(8-11)23-10-12-5-1-2-7-17(12)22/h1-8H,9-10H2,(H,20,21)
InChIKey
WAGCSGOMBZBBPY-UHFFFAOYSA-N
Compound name
4-[3-[(1-oxidopyridin-1-ium-2-yl)methoxy]phenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.07428 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.08156 169.2
[M+Na]+ 338.06350 174.4
[M-H]- 314.06700 171.8
[M+NH4]+ 333.10810 179.5
[M+K]+ 354.03744 166.9
[M+H-H2O]+ 298.07154 165.3
[M+HCOO]- 360.07248 187.7
[M+CH3COO]- 374.08813 192.3
[M+Na-2H]- 336.04895 172.8
[M]+ 315.07373 168.8
[M]- 315.07483 168.8
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.