CID 2735531

4-(bromoacetyl)-5-methyl-3-phenylisoxazole

Structural Information

Molecular Formula

C₁₂H₁₀BrNO₂

SMILES

CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)CBr

InChI

InChI=1S/C12H10BrNO2/c1-8-11(10(15)7-13)12(14-16-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3

InChIKey

QKOOGOQWNSWJFQ-UHFFFAOYSA-N

Compound name

2-bromo-1-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 120
Patents: 278.9895 Da
Monoisotopic Mass: 2.9
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]+	279.996776	154.4
[M+Na]+	301.978718	166.7
[M-H]-	277.982224	163.5
[M+NH4]+	297.023323	173.5
[M+K]+	317.952658	156.9
[M+H-H2O]+	261.986760	153.8
[M+HCOO]-	323.987701	175.3
[M+CH3COO]-	338.003351	194.5
[M+Na-2H]-	299.964166	160.0
[M]+	278.98895142	175.6
[M]-	278.99004858	175.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe