CID 165792088

3-ethynyl-5-(trifluoromethoxy)benzoicacid

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]+ 231.02635 142.5
[M+Na]+ 253.00829 153.5
[M-H]- 229.01179 140.3
[M+NH4]+ 248.05289 157.8
[M+K]+ 268.98223 149.8
[M+H-H2O]+ 213.01633 129.2
[M+HCOO]- 275.01727 155.3
[M+CH3COO]- 289.03292 193.9
[M+Na-2H]- 250.99374 145.2
[M]+ 230.01852 134.5
[M]- 230.01962 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.