CID 337469

70672-82-1

Structural Information

Molecular Formula

C₈H₆BrNO₂

SMILES

CN1C2=C(C=CC(=C2)Br)OC1=O

InChI

InChI=1S/C8H6BrNO2/c1-10-6-4-5(9)2-3-7(6)12-8(10)11/h2-4H,1H3

InChIKey

HJZKNNJZQLCFEI-UHFFFAOYSA-N

Compound name

5-bromo-3-methyl-1,3-benzoxazol-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 143
Patents: 226.95819 Da
Monoisotopic Mass: 2.0
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]+	227.96547	135.5
[M+Na]+	249.94741	151.7
[M-H]-	225.95091	143.6
[M+NH4]+	244.99201	158.5
[M+K]+	265.92135	142.1
[M+H-H2O]+	209.95545	136.4
[M+HCOO]-	271.95639	158.5
[M+CH3COO]-	285.97204	185.1
[M+Na-2H]-	247.93286	145.4
[M]+	226.95764	158.9
[M]-	226.95874	158.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe