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

9
Patents

227.05421 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.06149 142.1
[M+Na]+ 250.04343 148.3
[M-H]- 226.04693 141.8
[M+NH4]+ 245.08803 155.8
[M+K]+ 266.01737 142.0
[M+H-H2O]+ 210.05147 140.0
[M+HCOO]- 272.05241 163.3
[M+CH3COO]- 286.06806 179.4
[M+Na-2H]- 248.02888 147.1
[M]+ 227.05366 137.6
[M]- 227.05476 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