CID 131384198

2-bromo-6-fluoro-4-(trifluoromethyl)benzoic acid

Structural Information

Molecular Formula
C8H3BrF4O2
SMILES
C1=C(C=C(C(=C1F)C(=O)O)Br)C(F)(F)F
InChI
InChI=1S/C8H3BrF4O2/c9-4-1-3(8(11,12)13)2-5(10)6(4)7(14)15/h1-2H,(H,14,15)
InChIKey
HRARIOBAKONHEU-UHFFFAOYSA-N
Compound name
2-bromo-6-fluoro-4-(trifluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

285.92526 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.93254 150.7
[M+Na]+ 308.91448 164.2
[M-H]- 284.91798 151.6
[M+NH4]+ 303.95908 169.8
[M+K]+ 324.88842 152.0
[M+H-H2O]+ 268.92252 148.3
[M+HCOO]- 330.92346 165.5
[M+CH3COO]- 344.93911 193.8
[M+Na-2H]- 306.89993 154.4
[M]+ 285.92471 164.1
[M]- 285.92581 164.1
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