CID 137832588

5-oxo-5-phenyl-3-(trifluoromethyl)pentanoic acid

Structural Information

Molecular Formula
C12H11F3O3
SMILES
C1=CC=C(C=C1)C(=O)CC(CC(=O)O)C(F)(F)F
InChI
InChI=1S/C12H11F3O3/c13-12(14,15)9(7-11(17)18)6-10(16)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,17,18)
InChIKey
SNDPYPLOWINKIH-UHFFFAOYSA-N
Compound name
5-oxo-5-phenyl-3-(trifluoromethyl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.06604 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.073316 153.2
[M+Na]+ 283.055258 159.3
[M-H]- 259.058764 151.1
[M+NH4]+ 278.099863 168.7
[M+K]+ 299.029198 156.7
[M+H-H2O]+ 243.063300 144.9
[M+HCOO]- 305.064241 168.6
[M+CH3COO]- 319.079891 192.5
[M+Na-2H]- 281.040706 154.7
[M]+ 260.06549142 149.2
[M]- 260.06658858 149.2
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.