CID 16218142

6-bromo-2h-1,4-benzoxazin-3(4h)-one

Structural Information

Molecular Formula
C8H6BrNO2
SMILES
C1C(=O)NC2=C(O1)C=CC(=C2)Br
InChI
InChI=1S/C8H6BrNO2/c9-5-1-2-7-6(3-5)10-8(11)4-12-7/h1-3H,4H2,(H,10,11)
InChIKey
UQCFMEFQBSYDHY-UHFFFAOYSA-N
Compound name
6-bromo-4H-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

441
Patents

226.95819 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.96547 137.9
[M+Na]+ 249.94741 149.6
[M-H]- 225.95091 143.1
[M+NH4]+ 244.99201 157.6
[M+K]+ 265.92135 139.5
[M+H-H2O]+ 209.95545 138.1
[M+HCOO]- 271.95639 154.5
[M+CH3COO]- 285.97204 152.6
[M+Na-2H]- 247.93286 147.6
[M]+ 226.95764 154.4
[M]- 226.95874 154.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe