CID 12510840

Schembl5300423

Structural Information

Molecular Formula

C₉H₁₀FNO₂

SMILES

C1=CC=C(C=C1)C(C(C(=O)O)N)F

InChI

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

InChIKey

HECUEIAXNNOLLY-UHFFFAOYSA-N

Compound name

2-amino-3-fluoro-3-phenylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 183.06955 Da
Monoisotopic Mass: -1.5
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	137.9
[M+Na]+	206.058768	143.5
[M-H]-	182.062274	138.2
[M+NH4]+	201.103373	156.0
[M+K]+	222.032708	141.7
[M+H-H2O]+	166.066810	131.1
[M+HCOO]-	228.067751	157.9
[M+CH3COO]-	242.083401	181.5
[M+Na-2H]-	204.044216	140.4
[M]+	183.06900142	133.2
[M]-	183.07009858	133.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe