CID 145867602

2-amino-3-(6-hydroxy-5-nitropyridin-3-yl)propanoic acid dihydrochloride

Structural Information

Molecular Formula
C8H9N3O5
SMILES
C1=C(C(=O)NC=C1CC(C(=O)O)N)[N+](=O)[O-]
InChI
InChI=1S/C8H9N3O5/c9-5(8(13)14)1-4-2-6(11(15)16)7(12)10-3-4/h2-3,5H,1,9H2,(H,10,12)(H,13,14)
InChIKey
QAPOTKRKOKECHG-UHFFFAOYSA-N
Compound name
2-amino-3-(5-nitro-6-oxo-1H-pyridin-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

227.05421 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.061486 142.1
[M+Na]+ 250.043428 148.3
[M-H]- 226.046934 141.8
[M+NH4]+ 245.088033 155.8
[M+K]+ 266.017368 142.0
[M+H-H2O]+ 210.051470 140.0
[M+HCOO]- 272.052411 163.3
[M+CH3COO]- 286.068061 179.4
[M+Na-2H]- 248.028876 147.1
[M]+ 227.05366142 137.6
[M]- 227.05475858 137.6
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