CID 2777597

3832-73-3

Structural Information

Molecular Formula

C₁₀H₁₀F₃NO₂

SMILES

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

InChI

InChI=1S/C10H10F3NO2/c11-10(12,13)7-4-2-1-3-6(7)5-8(14)9(15)16/h1-4,8H,5,14H2,(H,15,16)

InChIKey

IOABLDGLYOGEHY-UHFFFAOYSA-N

Compound name

2-amino-3-[2-(trifluoromethyl)phenyl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1335
Patents: 233.06636 Da
Monoisotopic Mass: -0.5
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]+	234.07364	146.7
[M+Na]+	256.05558	153.6
[M-H]-	232.05908	144.6
[M+NH4]+	251.10018	163.1
[M+K]+	272.02952	150.7
[M+H-H2O]+	216.06362	138.5
[M+HCOO]-	278.06456	163.7
[M+CH3COO]-	292.08021	190.0
[M+Na-2H]-	254.04103	148.8
[M]+	233.06581	140.4
[M]-	233.06691	140.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe