CID 80041667

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

Structural Information

Molecular Formula
C12H12F4O2
SMILES
CC(C)(C)OC(=O)C1=C(C=CC(=C1)C(F)(F)F)F
InChI
InChI=1S/C12H12F4O2/c1-11(2,3)18-10(17)8-6-7(12(14,15)16)4-5-9(8)13/h4-6H,1-3H3
InChIKey
JTDQFSYUIBABQS-UHFFFAOYSA-N
Compound name
tert-butyl 2-fluoro-5-(trifluoromethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.07733 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.08461 152.7
[M+Na]+ 287.06655 162.0
[M-H]- 263.07005 151.8
[M+NH4]+ 282.11115 169.9
[M+K]+ 303.04049 159.6
[M+H-H2O]+ 247.07459 144.3
[M+HCOO]- 309.07553 168.5
[M+CH3COO]- 323.09118 196.6
[M+Na-2H]- 285.05200 156.0
[M]+ 264.07678 149.9
[M]- 264.07788 149.9
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

No patent data available for this compound.