CID 22339844

1455095-34-7

Structural Information

Molecular Formula

C₉H₁₀FNO₂

SMILES

C1=CC(=CC=C1C(CN)C(=O)O)F

InChI

InChI=1S/C9H10FNO2/c10-7-3-1-6(2-4-7)8(5-11)9(12)13/h1-4,8H,5,11H2,(H,12,13)

InChIKey

INCYJBABWRDJSO-UHFFFAOYSA-N

Compound name

3-amino-2-(4-fluorophenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 39
Patents: 183.06955 Da
Monoisotopic Mass: -1.7
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]+	184.076826	137.2
[M+Na]+	206.058768	144.0
[M-H]-	182.062274	137.8
[M+NH4]+	201.103373	155.7
[M+K]+	222.032708	141.7
[M+H-H2O]+	166.066810	130.6
[M+HCOO]-	228.067751	158.2
[M+CH3COO]-	242.083401	181.7
[M+Na-2H]-	204.044216	140.3
[M]+	183.06900142	133.5
[M]-	183.07009858	133.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe