CID 21149530

Ns00091385

Structural Information

Molecular Formula

C₁₆H₁₂ClNO₃

SMILES

C1=CC(=CC=C1C2=NC3=C(O2)C=CC(=C3)CCC(=O)O)Cl

InChI

InChI=1S/C16H12ClNO3/c17-12-5-3-11(4-6-12)16-18-13-9-10(2-8-15(19)20)1-7-14(13)21-16/h1,3-7,9H,2,8H2,(H,19,20)

InChIKey

DMSFJOJDCOKKTR-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 301.05057 Da
Monoisotopic Mass: 3.8
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]+	302.057846	165.8
[M+Na]+	324.039788	176.8
[M-H]-	300.043294	172.3
[M+NH4]+	319.084393	181.4
[M+K]+	340.013728	171.7
[M+H-H2O]+	284.047830	158.9
[M+HCOO]-	346.048771	182.8
[M+CH3COO]-	360.064421	178.4
[M+Na-2H]-	322.025236	170.4
[M]+	301.05002142	172.2
[M]-	301.05111858	172.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.