CID 171393414

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

Structural Information

Molecular Formula
C14H13F3O3
SMILES
CC(C)(C)OC(=O)C1=C(C=CC(=C1)C#C)OC(F)(F)F
InChI
InChI=1S/C14H13F3O3/c1-5-9-6-7-11(19-14(15,16)17)10(8-9)12(18)20-13(2,3)4/h1,6-8H,2-4H3
InChIKey
MXXZTSSHZFTXFU-UHFFFAOYSA-N
Compound name
tert-butyl 5-ethynyl-2-(trifluoromethoxy)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.08167 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.088946 160.4
[M+Na]+ 309.070888 170.6
[M-H]- 285.074394 159.3
[M+NH4]+ 304.115493 174.6
[M+K]+ 325.044828 167.5
[M+H-H2O]+ 269.078930 146.8
[M+HCOO]- 331.079871 172.0
[M+CH3COO]- 345.095521 206.2
[M+Na-2H]- 307.056336 162.4
[M]+ 286.08112142 154.7
[M]- 286.08221858 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.