CID 5278333

Chembl3609288

Structural Information

Molecular Formula
C13H11ClN2O2S2
SMILES
CN1C=C2C(=C1)S(=O)(=O)C3=C(C=CC(=C3)Cl)N(C2=S)C
InChI
InChI=1S/C13H11ClN2O2S2/c1-15-6-9-12(7-15)20(17,18)11-5-8(14)3-4-10(11)16(2)13(9)19/h3-7H,1-2H3
InChIKey
ZRBZTXBNONAXBT-UHFFFAOYSA-N
Compound name
8-chloro-2,5-dimethyl-10,10-dioxopyrrolo[3,4-b][1,5]benzothiazepine-4-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

325.99506 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.00234 168.1
[M+Na]+ 348.98428 181.0
[M-H]- 324.98778 173.0
[M+NH4]+ 344.02888 186.8
[M+K]+ 364.95822 178.1
[M+H-H2O]+ 308.99232 163.4
[M+HCOO]- 370.99326 173.5
[M+CH3COO]- 385.00891 179.6
[M+Na-2H]- 346.96973 168.6
[M]+ 325.99451 172.2
[M]- 325.99561 172.2
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.