CID 43147857

2580189-51-9

Structural Information

Molecular Formula

C₁₁H₁₂F₃NO₂

SMILES

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

InChI

InChI=1S/C11H12F3NO2/c1-17-10(16)6-9(15)7-4-2-3-5-8(7)11(12,13)14/h2-5,9H,6,15H2,1H3

InChIKey

YDOJADAEHIWPGC-UHFFFAOYSA-N

Compound name

methyl 3-amino-3-[2-(trifluoromethyl)phenyl]propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 247.08202 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]+	248.089296	151.3
[M+Na]+	270.071238	158.4
[M-H]-	246.074744	150.6
[M+NH4]+	265.115843	168.1
[M+K]+	286.045178	156.1
[M+H-H2O]+	230.079280	142.8
[M+HCOO]-	292.080221	169.5
[M+CH3COO]-	306.095871	194.8
[M+Na-2H]-	268.056686	153.4
[M]+	247.08147142	147.2
[M]-	247.08256858	147.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.