CID 3043971

Brn 1010537

Structural Information

Molecular Formula

C₁₆H₁₂FNO₃

SMILES

CC(C1=CC2=C(C=C1)C(=NO2)C3=CC=C(C=C3)F)C(=O)O

InChI

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

InChIKey

XGHKEPLARFPDEV-UHFFFAOYSA-N

Compound name

2-[3-(4-fluorophenyl)-1,2-benzoxazol-6-yl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 285.0801 Da
Monoisotopic Mass: 3.5
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]+	286.08738	161.8
[M+Na]+	308.06932	171.8
[M-H]-	284.07282	167.3
[M+NH4]+	303.11392	177.1
[M+K]+	324.04326	168.4
[M+H-H2O]+	268.07736	153.6
[M+HCOO]-	330.07830	181.5
[M+CH3COO]-	344.09395	174.2
[M+Na-2H]-	306.05477	165.3
[M]+	285.07955	164.4
[M]-	285.08065	164.4

Literature stripe

literature stripe

Patent stripe

patents stripe