CID 16665571

Methyl 4-bromo-2-(trifluoromethoxy)benzoate

Structural Information

Molecular Formula
C9H6BrF3O3
SMILES
COC(=O)C1=C(C=C(C=C1)Br)OC(F)(F)F
InChI
InChI=1S/C9H6BrF3O3/c1-15-8(14)6-3-2-5(10)4-7(6)16-9(11,12)13/h2-4H,1H3
InChIKey
QWWIUYXPVVJVNS-UHFFFAOYSA-N
Compound name
methyl 4-bromo-2-(trifluoromethoxy)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

297.94525 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.952526 154.2
[M+Na]+ 320.934468 166.8
[M-H]- 296.937974 157.2
[M+NH4]+ 315.979073 173.4
[M+K]+ 336.908408 156.3
[M+H-H2O]+ 280.942510 152.0
[M+HCOO]- 342.943451 171.4
[M+CH3COO]- 356.959101 196.5
[M+Na-2H]- 318.919916 159.3
[M]+ 297.94470142 171.9
[M]- 297.94579858 171.9
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