CID 12846715

3164-13-4

Structural Information

Molecular Formula

C₁₃H₈BrNO

SMILES

C1=CC=C2C(=C1)N=C(O2)C3=CC=C(C=C3)Br

InChI

InChI=1S/C13H8BrNO/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H

InChIKey

RBVHJNZMSBQFDK-UHFFFAOYSA-N

Compound name

2-(4-bromophenyl)-1,3-benzoxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 424
Patents: 272.97894 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]+	273.98622	151.5
[M+Na]+	295.96816	158.8
[M+NH4]+	291.01276	157.8
[M+K]+	311.94210	158.2
[M-H]-	271.97166	155.9
[M+Na-2H]-	293.95361	157.9
[M]+	272.97839	152.9
[M]-	272.97949	152.9

Literature stripe

literature stripe

Patent stripe

patents stripe