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

33
Patents

246.05038 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.057656 148.1
[M+Na]+ 269.039598 155.8
[M-H]- 245.043104 146.5
[M+NH4]+ 264.084203 164.6
[M+K]+ 285.013538 152.9
[M+H-H2O]+ 229.047640 140.1
[M+HCOO]- 291.048581 164.8
[M+CH3COO]- 305.064231 189.8
[M+Na-2H]- 267.025046 150.7
[M]+ 246.04983142 144.7
[M]- 246.05092858 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