CID 43671

61471-65-6

Structural Information

Molecular Formula

C₁₂H₁₄F₃NO₃

SMILES

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

InChI

InChI=1S/C12H14F3NO3/c1-19-10(6-16-7-11(17)18)8-3-2-4-9(5-8)12(13,14)15/h2-5,10,16H,6-7H2,1H3,(H,17,18)

InChIKey

XYSDQSSQJHBHQO-UHFFFAOYSA-N

Compound name

2-[[2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 277.0926 Da
Monoisotopic Mass: -0.6
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]+	278.099876	158.4
[M+Na]+	300.081818	164.4
[M-H]-	276.085324	156.5
[M+NH4]+	295.126423	173.3
[M+K]+	316.055758	161.9
[M+H-H2O]+	260.089860	149.6
[M+HCOO]-	322.090801	175.6
[M+CH3COO]-	336.106451	198.7
[M+Na-2H]-	298.067266	160.7
[M]+	277.09205142	155.3
[M]-	277.09314858	155.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.