CID 88637

20662-52-6

Structural Information

Molecular Formula

C₁₆H₁₄F₂O₂

SMILES

C1=CC(=CC=C1C(CCC(=O)O)C2=CC=C(C=C2)F)F

InChI

InChI=1S/C16H14F2O2/c17-13-5-1-11(2-6-13)15(9-10-16(19)20)12-3-7-14(18)8-4-12/h1-8,15H,9-10H2,(H,19,20)

InChIKey

CZNWJIAAVVXYFS-UHFFFAOYSA-N

Compound name

4,4-bis(4-fluorophenyl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 35
Patents: 276.0962 Da
Monoisotopic Mass: 3.7
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]+	277.10348	160.6
[M+Na]+	299.08542	167.6
[M-H]-	275.08892	163.3
[M+NH4]+	294.13002	175.7
[M+K]+	315.05936	162.9
[M+H-H2O]+	259.09346	151.5
[M+HCOO]-	321.09440	179.3
[M+CH3COO]-	335.11005	198.1
[M+Na-2H]-	297.07087	162.0
[M]+	276.09565	158.0
[M]-	276.09675	158.0

Literature stripe

literature stripe

Patent stripe

patents stripe