CID 6484229

473706-11-5

Structural Information

Molecular Formula

C₁₂H₁₃FO₃

SMILES

C1COCCC1(C2=CC=C(C=C2)F)C(=O)O

InChI

InChI=1S/C12H13FO3/c13-10-3-1-9(2-4-10)12(11(14)15)5-7-16-8-6-12/h1-4H,5-8H2,(H,14,15)

InChIKey

CYDQOEWLBCCFJZ-UHFFFAOYSA-N

Compound name

4-(4-fluorophenyl)oxane-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 95372
Patents: 224.08487 Da
Monoisotopic Mass: 1.7
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]+	225.09215	147.5
[M+Na]+	247.07409	153.5
[M-H]-	223.07759	151.9
[M+NH4]+	242.11869	165.2
[M+K]+	263.04803	152.2
[M+H-H2O]+	207.08213	140.5
[M+HCOO]-	269.08307	164.7
[M+CH3COO]-	283.09872	184.0
[M+Na-2H]-	245.05954	152.7
[M]+	224.08432	143.0
[M]-	224.08542	143.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe