CID 190370

102394-37-6

Structural Information

Molecular Formula

C₁₄H₉BrClNO

SMILES

C1=CC(=CC=C1CC2=NC3=C(O2)C=CC(=C3)Cl)Br

InChI

InChI=1S/C14H9BrClNO/c15-10-3-1-9(2-4-10)7-14-17-12-8-11(16)5-6-13(12)18-14/h1-6,8H,7H2

InChIKey

UUCVQIQOMQYYQD-UHFFFAOYSA-N

Compound name

2-[(4-bromophenyl)methyl]-5-chloro-1,3-benzoxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 320.9556 Da
Monoisotopic Mass: 5.0
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]+	321.96288	163.3
[M+Na]+	343.94482	178.8
[M-H]-	319.94832	173.5
[M+NH4]+	338.98942	183.0
[M+K]+	359.91876	166.3
[M+H-H2O]+	303.95286	163.2
[M+HCOO]-	365.95380	180.7
[M+CH3COO]-	379.96945	178.8
[M+Na-2H]-	341.93027	171.1
[M]+	320.95505	187.5
[M]-	320.95615	187.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.