CID 42956278

6-bromo-3-oxo-3,4-dihydro-2h-1,4-benzoxazine-7-sulfonyl chloride

Structural Information

Molecular Formula
C8H5BrClNO4S
SMILES
C1C(=O)NC2=CC(=C(C=C2O1)S(=O)(=O)Cl)Br
InChI
InChI=1S/C8H5BrClNO4S/c9-4-1-5-6(15-3-8(12)11-5)2-7(4)16(10,13)14/h1-2H,3H2,(H,11,12)
InChIKey
VZLLYSXSXMBKQS-UHFFFAOYSA-N
Compound name
6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

324.88113 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.888406 145.9
[M+Na]+ 347.870348 160.1
[M-H]- 323.873854 152.0
[M+NH4]+ 342.914953 163.6
[M+K]+ 363.844288 147.9
[M+H-H2O]+ 307.878390 147.9
[M+HCOO]- 369.879331 152.9
[M+CH3COO]- 383.894981 193.9
[M+Na-2H]- 345.855796 154.0
[M]+ 324.88058142 167.8
[M]- 324.88167858 167.8
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