CID 132398949

2-amino-3-(3-fluoro-4-hydroxy-5-nitrophenyl)propanoic acid hydrochloride

Structural Information

Molecular Formula
C9H9FN2O5
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])O)F)CC(C(=O)O)N
InChI
InChI=1S/C9H9FN2O5/c10-5-1-4(2-6(11)9(14)15)3-7(8(5)13)12(16)17/h1,3,6,13H,2,11H2,(H,14,15)
InChIKey
PCFVXMNPUJDSTR-UHFFFAOYSA-N
Compound name
2-amino-3-(3-fluoro-4-hydroxy-5-nitrophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.04955 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.056826 145.5
[M+Na]+ 267.038768 152.1
[M-H]- 243.042274 145.3
[M+NH4]+ 262.083373 160.1
[M+K]+ 283.012708 145.9
[M+H-H2O]+ 227.046810 143.4
[M+HCOO]- 289.047751 166.4
[M+CH3COO]- 303.063401 184.6
[M+Na-2H]- 265.024216 148.4
[M]+ 244.04900142 141.0
[M]- 244.05009858 141.0
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

No patent data available for this compound.