CID 2799661

258506-49-9

Structural Information

Molecular Formula

C₁₁H₇BrClNO₂

SMILES

C1=CC(=CC=C1C2=NOC(=C2)C(=O)CBr)Cl

InChI

InChI=1S/C11H7BrClNO2/c12-6-10(15)11-5-9(14-16-11)7-1-3-8(13)4-2-7/h1-5H,6H2

InChIKey

OUHGJKFYGYXITB-UHFFFAOYSA-N

Compound name

2-bromo-1-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 35
Patents: 298.93488 Da
Monoisotopic Mass: 3.5
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]+	299.94216	155.5
[M+Na]+	321.92410	169.1
[M-H]-	297.92760	164.6
[M+NH4]+	316.96870	174.7
[M+K]+	337.89804	157.7
[M+H-H2O]+	281.93214	155.5
[M+HCOO]-	343.93308	172.2
[M+CH3COO]-	357.94873	195.2
[M+Na-2H]-	319.90955	161.3
[M]+	298.93433	178.2
[M]-	298.93543	178.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe