CID 21873533

688363-48-6

Structural Information

Molecular Formula

C₈H₆BrNO₂

SMILES

C1C(=O)NC2=C(O1)C(=CC=C2)Br

InChI

InChI=1S/C8H6BrNO2/c9-5-2-1-3-6-8(5)12-4-7(11)10-6/h1-3H,4H2,(H,10,11)

InChIKey

FVGSWEPMUVKUDX-UHFFFAOYSA-N

Compound name

8-bromo-4H-1,4-benzoxazin-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 59
Patents: 226.95819 Da
Monoisotopic Mass: 1.6
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	137.6
[M+Na]+	249.94741	141.7
[M+NH4]+	244.99201	142.7
[M+K]+	265.92135	142.0
[M-H]-	225.95091	139.0
[M+Na-2H]-	247.93286	140.2
[M]+	226.95764	137.4
[M]-	226.95874	137.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe