CID 5238425

2-amino-3-hydroxy-3-(4-nitrophenyl)propanoic acid

Structural Information

Molecular Formula
C9H10N2O5
SMILES
C1=CC(=CC=C1C(C(C(=O)O)N)O)[N+](=O)[O-]
InChI
InChI=1S/C9H10N2O5/c10-7(9(13)14)8(12)5-1-3-6(4-2-5)11(15)16/h1-4,7-8,12H,10H2,(H,13,14)
InChIKey
MDMLHLZJIBYSKV-UHFFFAOYSA-N
Compound name
2-amino-3-hydroxy-3-(4-nitrophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

226.05898 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.06626 143.8
[M+Na]+ 249.04820 148.3
[M-H]- 225.05170 144.3
[M+NH4]+ 244.09280 158.5
[M+K]+ 265.02214 143.0
[M+H-H2O]+ 209.05624 142.3
[M+HCOO]- 271.05718 164.8
[M+CH3COO]- 285.07283 180.2
[M+Na-2H]- 247.03365 147.2
[M]+ 226.05843 139.0
[M]- 226.05953 139.0
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