CID 39961

Brn 1085069

Structural Information

Molecular Formula

C₁₆H₁₂FNO₃

SMILES

CC(C1=CC2=C(C=C1)OC(=N2)C3=CC=CC=C3F)C(=O)O

InChI

InChI=1S/C16H12FNO3/c1-9(16(19)20)10-6-7-14-13(8-10)18-15(21-14)11-4-2-3-5-12(11)17/h2-9H,1H3,(H,19,20)

InChIKey

LVDKGYHINGQDRF-UHFFFAOYSA-N

Compound name

2-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 285.0801 Da
Monoisotopic Mass: 3.6
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]+	286.087376	161.8
[M+Na]+	308.069318	171.8
[M-H]-	284.072824	167.3
[M+NH4]+	303.113923	177.1
[M+K]+	324.043258	168.4
[M+H-H2O]+	268.077360	153.6
[M+HCOO]-	330.078301	181.5
[M+CH3COO]-	344.093951	174.2
[M+Na-2H]-	306.054766	165.3
[M]+	285.07955142	164.4
[M]-	285.08064858	164.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe