CID 165792088

3-ethynyl-5-(trifluoromethoxy)benzoic acid

Structural Information

Molecular Formula
C10H5F3O3
SMILES
C#CC1=CC(=CC(=C1)OC(F)(F)F)C(=O)O
InChI
InChI=1S/C10H5F3O3/c1-2-6-3-7(9(14)15)5-8(4-6)16-10(11,12)13/h1,3-5H,(H,14,15)
InChIKey
PDXFRSAHGUFKOE-UHFFFAOYSA-N
Compound name
3-ethynyl-5-(trifluoromethoxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.01907 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.026346 142.5
[M+Na]+ 253.008288 153.5
[M-H]- 229.011794 140.3
[M+NH4]+ 248.052893 157.8
[M+K]+ 268.982228 149.8
[M+H-H2O]+ 213.016330 129.2
[M+HCOO]- 275.017271 155.3
[M+CH3COO]- 289.032921 193.9
[M+Na-2H]- 250.993736 145.2
[M]+ 230.01852142 134.5
[M]- 230.01961858 134.5
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.