CID 2748796

5-(bromomethyl)-3-phenylisoxazole

Structural Information

Molecular Formula

C₁₀H₈BrNO

SMILES

C1=CC=C(C=C1)C2=NOC(=C2)CBr

InChI

InChI=1S/C10H8BrNO/c11-7-9-6-10(12-13-9)8-4-2-1-3-5-8/h1-6H,7H2

InChIKey

ANRMBFFXQKJEIS-UHFFFAOYSA-N

Compound name

5-(bromomethyl)-3-phenyl-1,2-oxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 76
Patents: 236.97893 Da
Monoisotopic Mass: 2.6
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]+	237.986206	143.2
[M+Na]+	259.968148	155.6
[M-H]-	235.971654	152.1
[M+NH4]+	255.012753	163.8
[M+K]+	275.942088	146.0
[M+H-H2O]+	219.976190	142.9
[M+HCOO]-	281.977131	165.3
[M+CH3COO]-	295.992781	159.1
[M+Na-2H]-	257.953596	151.7
[M]+	236.97838142	163.3
[M]-	236.97947858	163.3

Literature stripe

literature stripe

Patent stripe

patents stripe