CID 5278331

Chembl3609286

Structural Information

Molecular Formula
C12H9ClN2O2S2
SMILES
CN1C=C2C(=C1)S(=O)(=O)C3=C(C=CC(=C3)Cl)NC2=S
InChI
InChI=1S/C12H9ClN2O2S2/c1-15-5-8-11(6-15)19(16,17)10-4-7(13)2-3-9(10)14-12(8)18/h2-6H,1H3,(H,14,18)
InChIKey
FCSVZJCTQHZPHN-UHFFFAOYSA-N
Compound name
8-chloro-2-methyl-10,10-dioxo-5H-pyrrolo[3,4-b][1,5]benzothiazepine-4-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

311.9794 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.98668 164.9
[M+Na]+ 334.96862 177.2
[M-H]- 310.97212 168.4
[M+NH4]+ 330.01322 183.3
[M+K]+ 350.94256 173.7
[M+H-H2O]+ 294.97666 160.5
[M+HCOO]- 356.97760 169.3
[M+CH3COO]- 370.99325 175.9
[M+Na-2H]- 332.95407 166.1
[M]+ 311.97885 166.8
[M]- 311.97995 166.8
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.