CID 19261662

58457-56-0

Structural Information

Molecular Formula
C11H9F3O3
SMILES
C1=CC(=CC=C1C(=O)CCC(=O)O)C(F)(F)F
InChI
InChI=1S/C11H9F3O3/c12-11(13,14)8-3-1-7(2-4-8)9(15)5-6-10(16)17/h1-4H,5-6H2,(H,16,17)
InChIKey
XBTRBFQQDDYMFC-UHFFFAOYSA-N
Compound name
4-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

246.05038 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.05766 148.1
[M+Na]+ 269.03960 155.8
[M-H]- 245.04310 146.5
[M+NH4]+ 264.08420 164.6
[M+K]+ 285.01354 152.9
[M+H-H2O]+ 229.04764 140.1
[M+HCOO]- 291.04858 164.8
[M+CH3COO]- 305.06423 189.8
[M+Na-2H]- 267.02505 150.7
[M]+ 246.04983 144.7
[M]- 246.05093 144.7
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