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

53
Patents

226.05898 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.066256 143.8
[M+Na]+ 249.048198 148.3
[M-H]- 225.051704 144.3
[M+NH4]+ 244.092803 158.5
[M+K]+ 265.022138 143.0
[M+H-H2O]+ 209.056240 142.3
[M+HCOO]- 271.057181 164.8
[M+CH3COO]- 285.072831 180.2
[M+Na-2H]- 247.033646 147.2
[M]+ 226.05843142 139.0
[M]- 226.05952858 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