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]+ 287.08895 160.4
[M+Na]+ 309.07089 170.6
[M-H]- 285.07439 159.3
[M+NH4]+ 304.11549 174.6
[M+K]+ 325.04483 167.5
[M+H-H2O]+ 269.07893 146.8
[M+HCOO]- 331.07987 172.0
[M+CH3COO]- 345.09552 206.2
[M+Na-2H]- 307.05634 162.4
[M]+ 286.08112 154.7
[M]- 286.08222 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.