CID 20325559

2-amino-5-bromo-3-(trifluoromethyl)benzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

282.9456 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.95288 151.9
[M+Na]+ 305.93482 164.3
[M-H]- 281.93832 153.3
[M+NH4]+ 300.97942 170.4
[M+K]+ 321.90876 151.8
[M+H-H2O]+ 265.94286 149.4
[M+HCOO]- 327.94380 167.9
[M+CH3COO]- 341.95945 195.2
[M+Na-2H]- 303.92027 155.3
[M]+ 282.94505 164.7
[M]- 282.94615 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