CID 43152966

5791-56-0

Structural Information

Molecular Formula
C8H5BrClNO2
SMILES
C1C(=O)NC2=CC(=C(C=C2O1)Br)Cl
InChI
InChI=1S/C8H5BrClNO2/c9-4-1-7-6(2-5(4)10)11-8(12)3-13-7/h1-2H,3H2,(H,11,12)
InChIKey
JBSVOFXWZXRDFG-UHFFFAOYSA-N
Compound name
7-bromo-6-chloro-4H-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

260.91922 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.92650 142.7
[M+Na]+ 283.90844 156.2
[M-H]- 259.91194 148.1
[M+NH4]+ 278.95304 162.2
[M+K]+ 299.88238 144.3
[M+H-H2O]+ 243.91648 143.7
[M+HCOO]- 305.91742 154.8
[M+CH3COO]- 319.93307 157.4
[M+Na-2H]- 281.89389 151.3
[M]+ 260.91867 161.4
[M]- 260.91977 161.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe