CID 46311257

1214366-07-0

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.94525 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.95253 162.8
[M+Na]+ 320.93447 163.5
[M+NH4]+ 315.97907 164.5
[M+K]+ 336.90841 164.2
[M-H]- 296.93797 158.2
[M+Na-2H]- 318.91992 162.9
[M]+ 297.94470 160.2
[M]- 297.94580 160.2
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

No patent data available for this compound.