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]+ 325.88841 145.9
[M+Na]+ 347.87035 160.1
[M-H]- 323.87385 152.0
[M+NH4]+ 342.91495 163.6
[M+K]+ 363.84429 147.9
[M+H-H2O]+ 307.87839 147.9
[M+HCOO]- 369.87933 152.9
[M+CH3COO]- 383.89498 193.9
[M+Na-2H]- 345.85580 154.0
[M]+ 324.88058 167.8
[M]- 324.88168 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