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

12
Patents

260.06604 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.07332 152.2
[M+Na]+ 283.05526 159.2
[M-H]- 259.05876 150.6
[M+NH4]+ 278.09986 168.0
[M+K]+ 299.02920 156.7
[M+H-H2O]+ 243.06330 144.2
[M+HCOO]- 305.06424 167.6
[M+CH3COO]- 319.07989 193.7
[M+Na-2H]- 281.04071 153.1
[M]+ 260.06549 148.6
[M]- 260.06659 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