CID 137703906

2060040-82-4

Structural Information

Molecular Formula
C12H10F4O4
SMILES
COC(=O)C(CC(=O)C1=CC(=CC=C1)F)(C(F)(F)F)O
InChI
InChI=1S/C12H10F4O4/c1-20-10(18)11(19,12(14,15)16)6-9(17)7-3-2-4-8(13)5-7/h2-5,19H,6H2,1H3
InChIKey
LKBWICVIDSZZJP-UHFFFAOYSA-N
Compound name
methyl 4-(3-fluorophenyl)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.0515 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.05878 157.7
[M+Na]+ 317.04072 165.3
[M-H]- 293.04422 154.9
[M+NH4]+ 312.08532 172.1
[M+K]+ 333.01466 163.0
[M+H-H2O]+ 277.04876 149.0
[M+HCOO]- 339.04970 171.6
[M+CH3COO]- 353.06535 197.5
[M+Na-2H]- 315.02617 160.3
[M]+ 294.05095 154.2
[M]- 294.05205 154.2
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.