CID 80029046

Tert-butyl 2-fluoro-3-(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)7-5-4-6-8(9(7)13)12(14,15)16/h4-6H,1-3H3
InChIKey
QXXKJPXPRJPWEL-UHFFFAOYSA-N
Compound name
tert-butyl 2-fluoro-3-(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]+ 265.084606 152.7
[M+Na]+ 287.066548 162.0
[M-H]- 263.070054 151.8
[M+NH4]+ 282.111153 169.9
[M+K]+ 303.040488 159.6
[M+H-H2O]+ 247.074590 144.3
[M+HCOO]- 309.075531 168.5
[M+CH3COO]- 323.091181 196.6
[M+Na-2H]- 285.051996 156.0
[M]+ 264.07678142 149.9
[M]- 264.07787858 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.