CID 119020348

2-amino-4-bromo-3-(trifluoromethyl)benzoic acid

Structural Information

Molecular Formula
C8H5BrF3NO2
SMILES
C1=CC(=C(C(=C1C(=O)O)N)C(F)(F)F)Br
InChI
InChI=1S/C8H5BrF3NO2/c9-4-2-1-3(7(14)15)6(13)5(4)8(10,11)12/h1-2H,13H2,(H,14,15)
InChIKey
NRXLWROYVUDNPL-UHFFFAOYSA-N
Compound name
2-amino-4-bromo-3-(trifluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

282.9456 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.952876 151.9
[M+Na]+ 305.934818 164.3
[M-H]- 281.938324 153.3
[M+NH4]+ 300.979423 170.4
[M+K]+ 321.908758 151.8
[M+H-H2O]+ 265.942860 149.4
[M+HCOO]- 327.943801 167.9
[M+CH3COO]- 341.959451 195.2
[M+Na-2H]- 303.920266 155.3
[M]+ 282.94505142 164.7
[M]- 282.94614858 164.7
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

patents stripe