CID 39941

Benoxaprofen

Structural Information

Molecular Formula

C₁₆H₁₂ClNO₃

SMILES

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

InChI

InChI=1S/C16H12ClNO3/c1-9(16(19)20)11-4-7-14-13(8-11)18-15(21-14)10-2-5-12(17)6-3-10/h2-9H,1H3,(H,19,20)

InChIKey

MITFXPHMIHQXPI-UHFFFAOYSA-N

Compound name

2-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 344
References: 60399
Patents: 301.05057 Da
Monoisotopic Mass: 4.1
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]+	302.05785	165.5
[M+Na]+	324.03979	176.3
[M-H]-	300.04329	172.2
[M+NH4]+	319.08439	181.1
[M+K]+	340.01373	171.7
[M+H-H2O]+	284.04783	158.9
[M+HCOO]-	346.04877	181.7
[M+CH3COO]-	360.06442	178.1
[M+Na-2H]-	322.02524	169.1
[M]+	301.05002	171.4
[M]-	301.05112	171.4

Literature stripe

literature stripe

Patent stripe

patents stripe