CID 22492183

179811-81-5

Structural Information

Molecular Formula

C₁₀H₁₀F₃NO₂

SMILES

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

InChI

InChI=1S/C10H10F3NO2/c1-16-9(15)8(14)6-3-2-4-7(5-6)10(11,12)13/h2-5,8H,14H2,1H3

InChIKey

PEUVKNUVXKCHHA-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 54
Patents: 233.06636 Da
Monoisotopic Mass: 1.8
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]+	234.073636	146.6
[M+Na]+	256.055578	154.1
[M-H]-	232.059084	146.0
[M+NH4]+	251.100183	163.9
[M+K]+	272.029518	152.1
[M+H-H2O]+	216.063620	138.2
[M+HCOO]-	278.064561	165.1
[M+CH3COO]-	292.080211	191.8
[M+Na-2H]-	254.041026	149.2
[M]+	233.06581142	142.1
[M]-	233.06690858	142.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe