CID 2768460

213192-56-4

Structural Information

Molecular Formula

C₁₀H₁₀F₃NO₃

SMILES

C1=CC(=CC=C1C(CC(=O)O)N)OC(F)(F)F

InChI

InChI=1S/C10H10F3NO3/c11-10(12,13)17-7-3-1-6(2-4-7)8(14)5-9(15)16/h1-4,8H,5,14H2,(H,15,16)

InChIKey

CMNPXOOSNAGXEE-UHFFFAOYSA-N

Compound name

3-amino-3-[4-(trifluoromethoxy)phenyl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 249.06128 Da
Monoisotopic Mass: -0.2
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]+	250.068556	149.5
[M+Na]+	272.050498	156.4
[M-H]-	248.054004	147.4
[M+NH4]+	267.095103	165.3
[M+K]+	288.024438	154.1
[M+H-H2O]+	232.058540	141.1
[M+HCOO]-	294.059481	166.7
[M+CH3COO]-	308.075131	192.1
[M+Na-2H]-	270.035946	151.8
[M]+	249.06073142	144.7
[M]-	249.06182858	144.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe