CID 165658782

8-bromo-1,2,3,5-tetrahydro-4lambda6,1-benzothiazepine-4,4-dione

Structural Information

Molecular Formula
C9H10BrNO2S
SMILES
C1CS(=O)(=O)CC2=C(N1)C=C(C=C2)Br
InChI
InChI=1S/C9H10BrNO2S/c10-8-2-1-7-6-14(12,13)4-3-11-9(7)5-8/h1-2,5,11H,3-4,6H2
InChIKey
SXPXLFNPWOVUEW-UHFFFAOYSA-N
Compound name
8-bromo-1,2,3,5-tetrahydro-4lambda6,1-benzothiazepine 4,4-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.96155 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.96883 133.2
[M+Na]+ 297.95077 135.2
[M+NH4]+ 292.99537 138.9
[M+K]+ 313.92471 134.2
[M-H]- 273.95427 133.1
[M+Na-2H]- 295.93622 137.5
[M]+ 274.96100 132.9
[M]- 274.96210 132.9
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.