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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.09988 158.2
[M+Na]+ 300.08182 166.4
[M-H]- 276.08532 157.9
[M+NH4]+ 295.12642 174.2
[M+K]+ 316.05576 164.6
[M+H-H2O]+ 260.08986 150.1
[M+HCOO]- 322.09080 175.6
[M+CH3COO]- 336.10645 200.1
[M+Na-2H]- 298.06727 161.4
[M]+ 277.09205 156.2
[M]- 277.09315 156.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.