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]+ 231.02635 143.9
[M+Na]+ 253.00829 154.3
[M-H]- 229.01179 141.4
[M+NH4]+ 248.05289 159.2
[M+K]+ 268.98223 150.4
[M+H-H2O]+ 213.01633 130.4
[M+HCOO]- 275.01727 156.8
[M+CH3COO]- 289.03292 191.7
[M+Na-2H]- 250.99374 147.2
[M]+ 230.01852 135.5
[M]- 230.01962 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.