CID 165650717

6-bromo-3-methyl-3,4-dihydro-1,2lambda6,3-benzoxathiazine-2,2,4-trione

Structural Information

Molecular Formula
C8H6BrNO4S
SMILES
CN1C(=O)C2=C(C=CC(=C2)Br)OS1(=O)=O
InChI
InChI=1S/C8H6BrNO4S/c1-10-8(11)6-4-5(9)2-3-7(6)14-15(10,12)13/h2-4H,1H3
InChIKey
XFLSLTKGKMGQJP-UHFFFAOYSA-N
Compound name
6-bromo-3-methyl-2,2-dioxo-1,2lambda6,3-benzoxathiazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.9201 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.92738 135.6
[M+Na]+ 313.90932 150.8
[M-H]- 289.91282 143.3
[M+NH4]+ 308.95392 156.5
[M+K]+ 329.88326 141.0
[M+H-H2O]+ 273.91736 137.1
[M+HCOO]- 335.91830 149.9
[M+CH3COO]- 349.93395 193.0
[M+Na-2H]- 311.89477 144.6
[M]+ 290.91955 158.9
[M]- 290.92065 158.9
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

No patent data available for this compound.