CID 164673201

3-[4-(trifluoromethoxy)phenyl]prop-2-ynoic acid

Structural Information

Molecular Formula
C10H5F3O3
SMILES
C1=CC(=CC=C1C#CC(=O)O)OC(F)(F)F
InChI
InChI=1S/C10H5F3O3/c11-10(12,13)16-8-4-1-7(2-5-8)3-6-9(14)15/h1-2,4-5H,(H,14,15)
InChIKey
ZFUJHGMVQKBKAP-UHFFFAOYSA-N
Compound name
3-[4-(trifluoromethoxy)phenyl]prop-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.01907 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.026346 143.9
[M+Na]+ 253.008288 154.3
[M-H]- 229.011794 141.4
[M+NH4]+ 248.052893 159.2
[M+K]+ 268.982228 150.4
[M+H-H2O]+ 213.016330 130.4
[M+HCOO]- 275.017271 156.8
[M+CH3COO]- 289.032921 191.7
[M+Na-2H]- 250.993736 147.2
[M]+ 230.01852142 135.5
[M]- 230.01961858 135.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.