CID 5278334

8-chloro-5-ethyl-2-methyl-10,10-dioxo-pyrrolo[3,4-b][1,5]benzothiazepine-4-thione

Structural Information

Molecular Formula
C14H13ClN2O2S2
SMILES
CCN1C2=C(C=C(C=C2)Cl)S(=O)(=O)C3=CN(C=C3C1=S)C
InChI
InChI=1S/C14H13ClN2O2S2/c1-3-17-11-5-4-9(15)6-12(11)21(18,19)13-8-16(2)7-10(13)14(17)20/h4-8H,3H2,1-2H3
InChIKey
BMUXBTFZKRTMBS-UHFFFAOYSA-N
Compound name
8-chloro-5-ethyl-2-methyl-10,10-dioxopyrrolo[3,4-b][1,5]benzothiazepine-4-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

340.0107 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.01798 172.1
[M+Na]+ 362.99992 184.6
[M-H]- 339.00342 176.8
[M+NH4]+ 358.04452 190.3
[M+K]+ 378.97386 181.5
[M+H-H2O]+ 323.00796 167.2
[M+HCOO]- 385.00890 177.2
[M+CH3COO]- 399.02455 183.2
[M+Na-2H]- 360.98537 172.2
[M]+ 340.01015 176.5
[M]- 340.01125 176.5
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.