CID 121208193

2-(2,2,2-trifluoroethyl)pent-4-ynoic acid

Structural Information

Molecular Formula
C7H7F3O2
SMILES
C#CCC(CC(F)(F)F)C(=O)O
InChI
InChI=1S/C7H7F3O2/c1-2-3-5(6(11)12)4-7(8,9)10/h1,5H,3-4H2,(H,11,12)
InChIKey
YMUXLGLBNVPDGU-UHFFFAOYSA-N
Compound name
2-(2,2,2-trifluoroethyl)pent-4-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

180.03981 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.04709 131.0
[M+Na]+ 203.02903 139.8
[M-H]- 179.03253 125.9
[M+NH4]+ 198.07363 148.0
[M+K]+ 219.00297 138.1
[M+H-H2O]+ 163.03707 118.7
[M+HCOO]- 225.03801 142.3
[M+CH3COO]- 239.05366 186.9
[M+Na-2H]- 201.01448 133.3
[M]+ 180.03926 121.8
[M]- 180.04036 121.8
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.