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

25
Patents

297.94525 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.95253 154.0
[M+Na]+ 320.93447 166.9
[M-H]- 296.93797 156.0
[M+NH4]+ 315.97907 172.6
[M+K]+ 336.90841 155.5
[M+H-H2O]+ 280.94251 152.1
[M+HCOO]- 342.94345 169.7
[M+CH3COO]- 356.95910 195.8
[M+Na-2H]- 318.91992 158.0
[M]+ 297.94470 170.3
[M]- 297.94580 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