CID 12384704

68843-61-8

Structural Information

Molecular Formula

C₁₀H₁₀BrNO

SMILES

C1C(ON=C1C2=CC=CC=C2)CBr

InChI

InChI=1S/C10H10BrNO/c11-7-9-6-10(12-13-9)8-4-2-1-3-5-8/h1-5,9H,6-7H2

InChIKey

SQNMRBIAISMFMD-UHFFFAOYSA-N

Compound name

5-(bromomethyl)-3-phenyl-4,5-dihydro-1,2-oxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 238.99458 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]+	240.001856	145.2
[M+Na]+	261.983798	156.7
[M-H]-	237.987304	153.8
[M+NH4]+	257.028403	165.7
[M+K]+	277.957738	147.2
[M+H-H2O]+	221.991840	144.9
[M+HCOO]-	283.992781	166.0
[M+CH3COO]-	298.008431	160.6
[M+Na-2H]-	259.969246	152.7
[M]+	238.99403142	164.0
[M]-	238.99512858	164.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe