CID 347291

719-64-2

Structural Information

Molecular Formula

C₁₃H₈ClNO

SMILES

C1=CC=C(C=C1)C2=C3C=C(C=CC3=NO2)Cl

InChI

InChI=1S/C13H8ClNO/c14-10-6-7-12-11(8-10)13(16-15-12)9-4-2-1-3-5-9/h1-8H

InChIKey

MUHJZJKVEQASGY-UHFFFAOYSA-N

Compound name

5-chloro-3-phenyl-2,1-benzoxazole

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 7
References: 45
Patents: 229.02943 Da
Monoisotopic Mass: 4.0
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]+	230.03671	146.1
[M+Na]+	252.01865	158.4
[M-H]-	228.02215	153.8
[M+NH4]+	247.06325	165.4
[M+K]+	267.99259	153.6
[M+H-H2O]+	212.02669	139.3
[M+HCOO]-	274.02763	166.1
[M+CH3COO]-	288.04328	160.7
[M+Na-2H]-	250.00410	154.5
[M]+	229.02888	151.2
[M]-	229.02998	151.2

Literature stripe

literature stripe

Patent stripe

patents stripe