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 138.0
[M+Na]+ 297.95077 148.5
[M-H]- 273.95427 143.7
[M+NH4]+ 292.99537 158.1
[M+K]+ 313.92471 140.7
[M+H-H2O]+ 257.95881 139.3
[M+HCOO]- 319.95975 150.2
[M+CH3COO]- 333.97540 151.7
[M+Na-2H]- 295.93622 145.1
[M]+ 274.96100 152.2
[M]- 274.96210 152.2
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.