CID 26853

5-bromo-2-benzoxazolinone

Structural Information

Molecular Formula

C₇H₄BrNO₂

SMILES

C1=CC2=C(C=C1Br)NC(=O)O2

InChI

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

InChIKey

DMHTZWJRUUOALC-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 386
Patents: 212.94254 Da
Monoisotopic Mass: 1.9
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	135.2
[M+Na]+	235.93176	140.0
[M+NH4]+	230.97636	140.1
[M+K]+	251.90570	141.8
[M-H]-	211.93526	136.1
[M+Na-2H]-	233.91721	138.3
[M]+	212.94199	134.9
[M]-	212.94309	134.9

Literature stripe

literature stripe

Patent stripe

patents stripe