CID 178244127

1,3-bis(1-oxidopyridin-1-ium-2-yl)propane-1,3-dione

Structural Information

Molecular Formula
C13H10N2O4
SMILES
C1=CC=[N+](C(=C1)C(=O)CC(=O)C2=CC=CC=[N+]2[O-])[O-]
InChI
InChI=1S/C13H10N2O4/c16-12(10-5-1-3-7-14(10)18)9-13(17)11-6-2-4-8-15(11)19/h1-8H,9H2
InChIKey
ADCXKTWZQPLNFK-UHFFFAOYSA-N
Compound name
1,3-bis(1-oxidopyridin-1-ium-2-yl)propane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.06406 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.071336 159.1
[M+Na]+ 281.053278 165.4
[M-H]- 257.056784 160.9
[M+NH4]+ 276.097883 170.1
[M+K]+ 297.027218 152.5
[M+H-H2O]+ 241.061320 159.7
[M+HCOO]- 303.062261 177.6
[M+CH3COO]- 317.077911 176.5
[M+Na-2H]- 279.038726 166.8
[M]+ 258.06351142 154.5
[M]- 258.06460858 154.5
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.