CID 3050079

65685-50-9

Structural Information

Molecular Formula

C₇H₄BrNO₂

SMILES

C1=CC2=C(C=C1Br)C(=O)NO2

InChI

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

InChIKey

XLPXBJYNYXPQAO-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 61
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]+	213.949816	132.1
[M+Na]+	235.931758	147.4
[M-H]-	211.935264	138.6
[M+NH4]+	230.976363	154.6
[M+K]+	251.905698	137.1
[M+H-H2O]+	195.939800	133.1
[M+HCOO]-	257.940741	154.0
[M+CH3COO]-	271.956391	149.1
[M+Na-2H]-	233.917206	142.6
[M]+	212.94199142	153.1
[M]-	212.94308858	153.1

Literature stripe

literature stripe

Patent stripe

patents stripe