CID 10171790

6-bromo-2-fluoro-3-(trifluoromethoxy)benzoic acid

Structural Information

Molecular Formula
C8H3BrF4O3
SMILES
C1=CC(=C(C(=C1OC(F)(F)F)F)C(=O)O)Br
InChI
InChI=1S/C8H3BrF4O3/c9-3-1-2-4(16-8(11,12)13)6(10)5(3)7(14)15/h1-2H,(H,14,15)
InChIKey
PMHZGWJIYADKFG-UHFFFAOYSA-N
Compound name
6-bromo-2-fluoro-3-(trifluoromethoxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

301.92017 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.92745 153.3
[M+Na]+ 324.90939 166.6
[M-H]- 300.91289 154.1
[M+NH4]+ 319.95399 171.7
[M+K]+ 340.88333 155.0
[M+H-H2O]+ 284.91743 150.6
[M+HCOO]- 346.91837 168.3
[M+CH3COO]- 360.93402 195.7
[M+Na-2H]- 322.89484 157.1
[M]+ 301.91962 168.1
[M]- 301.92072 168.1
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