CID 167740436

Tert-butyl 2-fluoro-5-(trifluoromethoxy)benzoate

Structural Information

Molecular Formula
C12H12F4O3
SMILES
CC(C)(C)OC(=O)C1=C(C=CC(=C1)OC(F)(F)F)F
InChI
InChI=1S/C12H12F4O3/c1-11(2,3)19-10(17)8-6-7(4-5-9(8)13)18-12(14,15)16/h4-6H,1-3H3
InChIKey
PNPBWCUOGKZTTI-UHFFFAOYSA-N
Compound name
tert-butyl 2-fluoro-5-(trifluoromethoxy)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.07227 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.07955 156.0
[M+Na]+ 303.06149 165.2
[M-H]- 279.06499 155.1
[M+NH4]+ 298.10609 172.5
[M+K]+ 319.03543 163.4
[M+H-H2O]+ 263.06953 147.4
[M+HCOO]- 325.07047 172.1
[M+CH3COO]- 339.08612 198.6
[M+Na-2H]- 301.04694 159.5
[M]+ 280.07172 154.7
[M]- 280.07282 154.7
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.