CID 10946017

5-bromo-2-(trifluoromethoxy)benzoic acid

Structural Information

Molecular Formula
C8H4BrF3O3
SMILES
C1=CC(=C(C=C1Br)C(=O)O)OC(F)(F)F
InChI
InChI=1S/C8H4BrF3O3/c9-4-1-2-6(15-8(10,11)12)5(3-4)7(13)14/h1-3H,(H,13,14)
InChIKey
KKBZEPNOWXEZSC-UHFFFAOYSA-N
Compound name
5-bromo-2-(trifluoromethoxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

144
Patents

283.9296 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.93688 150.1
[M+Na]+ 306.91882 162.6
[M-H]- 282.92232 151.9
[M+NH4]+ 301.96342 169.0
[M+K]+ 322.89276 151.4
[M+H-H2O]+ 266.92686 148.2
[M+HCOO]- 328.92780 166.2
[M+CH3COO]- 342.94345 191.9
[M+Na-2H]- 304.90427 155.2
[M]+ 283.92905 165.8
[M]- 283.93015 165.8
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