CID 59438423

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

Structural Information

Molecular Formula
C9H6BrF3O3
SMILES
COC1=C(C(=CC(=C1)C(F)(F)F)Br)C(=O)O
InChI
InChI=1S/C9H6BrF3O3/c1-16-6-3-4(9(11,12)13)2-5(10)7(6)8(14)15/h2-3H,1H3,(H,14,15)
InChIKey
DWSQFKSLIORLSZ-UHFFFAOYSA-N
Compound name
2-bromo-6-methoxy-4-(trifluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

297.94525 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.952526 154.0
[M+Na]+ 320.934468 166.9
[M-H]- 296.937974 156.0
[M+NH4]+ 315.979073 172.6
[M+K]+ 336.908408 155.5
[M+H-H2O]+ 280.942510 152.1
[M+HCOO]- 342.943451 169.7
[M+CH3COO]- 356.959101 195.8
[M+Na-2H]- 318.919916 158.0
[M]+ 297.94470142 170.3
[M]- 297.94579858 170.3
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