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]+ 261.07332 153.2
[M+Na]+ 283.05526 159.3
[M-H]- 259.05876 151.1
[M+NH4]+ 278.09986 168.7
[M+K]+ 299.02920 156.7
[M+H-H2O]+ 243.06330 144.9
[M+HCOO]- 305.06424 168.6
[M+CH3COO]- 319.07989 192.5
[M+Na-2H]- 281.04071 154.7
[M]+ 260.06549 149.2
[M]- 260.06659 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.