CID 12449520

66549-17-5

Structural Information

Molecular Formula
C12H11F3O3
SMILES
CC(CC(=O)C1=CC(=CC=C1)C(F)(F)F)C(=O)O
InChI
InChI=1S/C12H11F3O3/c1-7(11(17)18)5-10(16)8-3-2-4-9(6-8)12(13,14)15/h2-4,6-7H,5H2,1H3,(H,17,18)
InChIKey
CPFSOBKNKNLDCX-UHFFFAOYSA-N
Compound name
2-methyl-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

260.06604 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.073316 152.2
[M+Na]+ 283.055258 159.2
[M-H]- 259.058764 150.6
[M+NH4]+ 278.099863 168.0
[M+K]+ 299.029198 156.7
[M+H-H2O]+ 243.063300 144.2
[M+HCOO]- 305.064241 167.6
[M+CH3COO]- 319.079891 193.7
[M+Na-2H]- 281.040706 153.1
[M]+ 260.06549142 148.6
[M]- 260.06658858 148.6
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

patents stripe