CID 21369

5300-92-5

Structural Information

Molecular Formula

C₁₀H₇BrClNO

SMILES

C1=CC(=CC=C1C2=NOC(=C2)CBr)Cl

InChI

InChI=1S/C10H7BrClNO/c11-6-9-5-10(13-14-9)7-1-3-8(12)4-2-7/h1-5H,6H2

InChIKey

YGCXXYLQISERCR-UHFFFAOYSA-N

Compound name

5-(bromomethyl)-3-(4-chlorophenyl)-1,2-oxazole

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 38
Patents: 270.93994 Da
Monoisotopic Mass: 3.3
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]+	271.94722	149.1
[M+Na]+	293.92916	163.3
[M-H]-	269.93266	158.1
[M+NH4]+	288.97376	169.6
[M+K]+	309.90310	151.7
[M+H-H2O]+	253.93720	149.3
[M+HCOO]-	315.93814	166.7
[M+CH3COO]-	329.95379	165.0
[M+Na-2H]-	291.91461	156.5
[M]+	270.93939	171.3
[M]-	270.94049	171.3

Literature stripe

literature stripe

Patent stripe

patents stripe