CID 21493825

2-(5-nitro-2-oxo-1,2-dihydropyridin-1-yl)acetic acid

Structural Information

Molecular Formula
C7H6N2O5
SMILES
C1=CC(=O)N(C=C1[N+](=O)[O-])CC(=O)O
InChI
InChI=1S/C7H6N2O5/c10-6-2-1-5(9(13)14)3-8(6)4-7(11)12/h1-3H,4H2,(H,11,12)
InChIKey
RGEADBRPQRBFBL-UHFFFAOYSA-N
Compound name
2-(5-nitro-2-oxo-1-pyridinyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

198.02766 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.034936 134.2
[M+Na]+ 221.016878 142.6
[M-H]- 197.020384 136.0
[M+NH4]+ 216.061483 150.6
[M+K]+ 236.990818 137.2
[M+H-H2O]+ 181.024920 132.5
[M+HCOO]- 243.025861 157.8
[M+CH3COO]- 257.041511 173.7
[M+Na-2H]- 219.002326 141.9
[M]+ 198.02711142 133.7
[M]- 198.02820858 133.7
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.