CID 19092100

58819-97-9

Structural Information

Molecular Formula

C₁₀H₈BrNO₃

SMILES

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

InChI

InChI=1S/C10H8BrNO3/c11-4-8(13)6-1-2-9-7(3-6)12-10(14)5-15-9/h1-3H,4-5H2,(H,12,14)

InChIKey

KCLZQHKWRYPSIV-UHFFFAOYSA-N

Compound name

6-(2-bromoacetyl)-4H-1,4-benzoxazin-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 268.96875 Da
Monoisotopic Mass: 1.3
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]+	269.97603	148.6
[M+Na]+	291.95797	159.3
[M-H]-	267.96147	153.5
[M+NH4]+	287.00257	166.4
[M+K]+	307.93191	149.1
[M+H-H2O]+	251.96601	148.3
[M+HCOO]-	313.96695	163.9
[M+CH3COO]-	327.98260	190.3
[M+Na-2H]-	289.94342	156.1
[M]+	268.96820	165.9
[M]-	268.96930	165.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe