CID 53419621

1306763-53-0

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

120
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 154.2
[M+Na]+ 320.93447 166.8
[M-H]- 296.93797 157.2
[M+NH4]+ 315.97907 173.4
[M+K]+ 336.90841 156.3
[M+H-H2O]+ 280.94251 152.0
[M+HCOO]- 342.94345 171.4
[M+CH3COO]- 356.95910 196.5
[M+Na-2H]- 318.91992 159.3
[M]+ 297.94470 171.9
[M]- 297.94580 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