CID 71310865

863391-64-4

Structural Information

Molecular Formula

C₁₀H₆BrNO₂

SMILES

C1=CC(=CC=C1C2=NOC(=C2)C=O)Br

InChI

InChI=1S/C10H6BrNO2/c11-8-3-1-7(2-4-8)10-5-9(6-13)14-12-10/h1-6H

InChIKey

JVFWCMXKSCOWDI-UHFFFAOYSA-N

Compound name

3-(4-bromophenyl)-1,2-oxazole-5-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 250.95819 Da
Monoisotopic Mass: 2.5
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]+	251.96547	144.3
[M+Na]+	273.94741	157.7
[M-H]-	249.95091	153.6
[M+NH4]+	268.99201	164.5
[M+K]+	289.92135	148.0
[M+H-H2O]+	233.95545	144.1
[M+HCOO]-	295.95639	166.8
[M+CH3COO]-	309.97204	188.1
[M+Na-2H]-	271.93286	152.2
[M]+	250.95764	165.4
[M]-	250.95874	165.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe