CID 10490992

129135-66-6

Structural Information

Molecular Formula

C₁₁H₁₀BrNO

SMILES

CC1=CC=C(C=C1)C2=NOC(=C2)CBr

InChI

InChI=1S/C11H10BrNO/c1-8-2-4-9(5-3-8)11-6-10(7-12)14-13-11/h2-6H,7H2,1H3

InChIKey

FPRJQQSZPBCSGO-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 250.99458 Da
Monoisotopic Mass: 3.0
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]+	252.00186	147.6
[M+Na]+	273.98380	160.5
[M-H]-	249.98730	156.7
[M+NH4]+	269.02840	168.0
[M+K]+	289.95774	150.6
[M+H-H2O]+	233.99184	147.3
[M+HCOO]-	295.99278	169.4
[M+CH3COO]-	310.00843	163.5
[M+Na-2H]-	271.96925	154.9
[M]+	250.99403	168.4
[M]-	250.99513	168.4

Literature stripe

literature stripe

Patent stripe

patents stripe