CID 22103486

Schembl6639205

Structural Information

Molecular Formula

C₁₀H₈BrNO

SMILES

CC1=COC(=N1)C2=CC=C(C=C2)Br

InChI

InChI=1S/C10H8BrNO/c1-7-6-13-10(12-7)8-2-4-9(11)5-3-8/h2-6H,1H3

InChIKey

SBQCRYIYWUKUSO-UHFFFAOYSA-N

Compound name

2-(4-bromophenyl)-4-methyl-1,3-oxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 236.97893 Da
Monoisotopic Mass: 3.1
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]+	237.98621	142.8
[M+Na]+	259.96815	156.2
[M-H]-	235.97165	152.2
[M+NH4]+	255.01275	163.8
[M+K]+	275.94209	146.5
[M+H-H2O]+	219.97619	142.8
[M+HCOO]-	281.97713	165.0
[M+CH3COO]-	295.99278	159.2
[M+Na-2H]-	257.95360	150.7
[M]+	236.97838	163.3
[M]-	236.97948	163.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe