CID 116629061

Tert-butyl 3-amino-4-(trifluoromethoxy)benzoate

Structural Information

Molecular Formula

C₁₂H₁₄F₃NO₃

SMILES

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

InChI

InChI=1S/C12H14F3NO3/c1-11(2,3)19-10(17)7-4-5-9(8(16)6-7)18-12(13,14)15/h4-6H,16H2,1-3H3

InChIKey

AFTKKYLRBXIVFK-UHFFFAOYSA-N

Compound name

tert-butyl 3-amino-4-(trifluoromethoxy)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 277.0926 Da
Monoisotopic Mass: 3.3
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	158.2
[M+Na]+	300.081818	166.4
[M-H]-	276.085324	157.9
[M+NH4]+	295.126423	174.2
[M+K]+	316.055758	164.6
[M+H-H2O]+	260.089860	150.1
[M+HCOO]-	322.090801	175.6
[M+CH3COO]-	336.106451	200.1
[M+Na-2H]-	298.067266	161.4
[M]+	277.09205142	156.2
[M]-	277.09314858	156.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.