CID 101368061

2377034-16-5

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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	229.06192	142.3
[M+Na]+	251.04386	151.9
[M+NH4]+	246.08846	147.8
[M+K]+	267.01780	151.5
[M-H]-	227.04736	142.5
[M+Na-2H]-	249.02931	145.7
[M]+	228.05409	143.1
[M]-	228.05519	143.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe