CID 24727026

88699-88-1

Structural Information

Molecular Formula

C₁₂H₁₁F₃O₃

SMILES

C1=CC(=CC=C1C(=O)CCCC(=O)O)C(F)(F)F

InChI

InChI=1S/C12H11F3O3/c13-12(14,15)9-6-4-8(5-7-9)10(16)2-1-3-11(17)18/h4-7H,1-3H2,(H,17,18)

InChIKey

CLKRGSQBFRBDBS-UHFFFAOYSA-N

Compound name

5-oxo-5-[4-(trifluoromethyl)phenyl]pentanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 21
Patents: 260.06604 Da
Monoisotopic Mass: 2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	261.073316	152.9
[M+Na]+	283.055258	160.1
[M-H]-	259.058764	151.1
[M+NH4]+	278.099863	168.8
[M+K]+	299.029198	157.0
[M+H-H2O]+	243.063300	144.7
[M+HCOO]-	305.064241	169.2
[M+CH3COO]-	319.079891	192.8
[M+Na-2H]-	281.040706	154.9
[M]+	260.06549142	149.9
[M]-	260.06658858	149.9

Literature stripe

literature stripe

Patent stripe

patents stripe