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

15
Patents

228.05464 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.06192 143.4
[M+Na]+ 251.04386 149.7
[M-H]- 227.04736 144.2
[M+NH4]+ 246.08846 159.2
[M+K]+ 267.01780 143.7
[M+H-H2O]+ 211.05190 141.1
[M+HCOO]- 273.05284 165.6
[M+CH3COO]- 287.06849 183.6
[M+Na-2H]- 249.02931 147.1
[M]+ 228.05409 138.9
[M]- 228.05519 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