CID 70247785

Tert-butyl 4-amino-2-(trifluoromethyl)benzoate

Structural Information

Molecular Formula

C₁₂H₁₄F₃NO₂

SMILES

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

InChI

InChI=1S/C12H14F3NO2/c1-11(2,3)18-10(17)8-5-4-7(16)6-9(8)12(13,14)15/h4-6H,16H2,1-3H3

InChIKey

CLJQXSMSVHCCST-UHFFFAOYSA-N

Compound name

tert-butyl 4-amino-2-(trifluoromethyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 261.09766 Da
Monoisotopic Mass: 3.0
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]+	262.104936	155.1
[M+Na]+	284.086878	163.4
[M-H]-	260.090384	154.9
[M+NH4]+	279.131483	171.8
[M+K]+	300.060818	161.0
[M+H-H2O]+	244.094920	147.2
[M+HCOO]-	306.095861	172.3
[M+CH3COO]-	320.111511	198.0
[M+Na-2H]-	282.072326	158.2
[M]+	261.09711142	151.7
[M]-	261.09820858	151.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe