CID 22394194

145485-43-4

Structural Information

Molecular Formula

C₁₁H₁₁F₃O₂

SMILES

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

InChI

InChI=1S/C11H11F3O2/c12-11(13,14)9-5-1-3-8(7-9)4-2-6-10(15)16/h1,3,5,7H,2,4,6H2,(H,15,16)

InChIKey

YDSHBPXDRHJEJV-UHFFFAOYSA-N

Compound name

4-[3-(trifluoromethyl)phenyl]butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 68
Patents: 232.07112 Da
Monoisotopic Mass: 3.3
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]+	233.07840	146.9
[M+Na]+	255.06034	154.6
[M-H]-	231.06384	145.2
[M+NH4]+	250.10494	164.1
[M+K]+	271.03428	151.3
[M+H-H2O]+	215.06838	138.9
[M+HCOO]-	277.06932	164.1
[M+CH3COO]-	291.08497	187.8
[M+Na-2H]-	253.04579	150.5
[M]+	232.07057	143.4
[M]-	232.07167	143.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe