CID 5278330

Chembl3609285

Structural Information

Molecular Formula
C11H7ClN2O2S2
SMILES
C1=CC2=C(C=C1Cl)S(=O)(=O)C3=CNC=C3C(=S)N2
InChI
InChI=1S/C11H7ClN2O2S2/c12-6-1-2-8-9(3-6)18(15,16)10-5-13-4-7(10)11(17)14-8/h1-5,13H,(H,14,17)
InChIKey
KGQWZPIBLBEIRL-UHFFFAOYSA-N
Compound name
8-chloro-10,10-dioxo-2,5-dihydropyrrolo[3,4-b][1,5]benzothiazepine-4-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

297.96375 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.97103 161.5
[M+Na]+ 320.95297 173.1
[M-H]- 296.95647 163.5
[M+NH4]+ 315.99757 179.5
[M+K]+ 336.92691 169.0
[M+H-H2O]+ 280.96101 157.3
[M+HCOO]- 342.96195 164.9
[M+CH3COO]- 356.97760 172.0
[M+Na-2H]- 318.93842 163.4
[M]+ 297.96320 161.1
[M]- 297.96430 161.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.