CID 70112243

14022-96-9

Structural Information

Molecular Formula

C₇H₄BrNO₂

SMILES

C1=CC2=C(C(=C1)Br)NC(=O)O2

InChI

InChI=1S/C7H4BrNO2/c8-4-2-1-3-5-6(4)9-7(10)11-5/h1-3H,(H,9,10)

InChIKey

PGXJMHBTSZQHDD-UHFFFAOYSA-N

Compound name

4-bromo-3H-1,3-benzoxazol-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 52
Patents: 212.94254 Da
Monoisotopic Mass: 1.8
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]+	213.94982	132.1
[M+Na]+	235.93176	147.4
[M-H]-	211.93526	138.6
[M+NH4]+	230.97636	154.6
[M+K]+	251.90570	137.1
[M+H-H2O]+	195.93980	133.1
[M+HCOO]-	257.94074	154.0
[M+CH3COO]-	271.95639	149.1
[M+Na-2H]-	233.91721	142.6
[M]+	212.94199	153.1
[M]-	212.94309	153.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe