CID 101368061

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

Structural Information

Molecular Formula
C9H9FN2O4
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])C(CC(=O)O)N)F
InChI
InChI=1S/C9H9FN2O4/c10-7-2-1-5(12(15)16)3-6(7)8(11)4-9(13)14/h1-3,8H,4,11H2,(H,13,14)
InChIKey
DJYNPNRFYMLTHF-UHFFFAOYSA-N
Compound name
3-amino-3-(2-fluoro-5-nitrophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

228.05464 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.061916 143.4
[M+Na]+ 251.043858 149.7
[M-H]- 227.047364 144.2
[M+NH4]+ 246.088463 159.2
[M+K]+ 267.017798 143.7
[M+H-H2O]+ 211.051900 141.1
[M+HCOO]- 273.052841 165.6
[M+CH3COO]- 287.068491 183.6
[M+Na-2H]- 249.029306 147.1
[M]+ 228.05409142 138.9
[M]- 228.05518858 138.9
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