CID 474852

Chembl112167

Structural Information

Molecular Formula
C11H8ClNO3S2
SMILES
C1C2C(=O)SC3=C(C=C(C=C3)Cl)C(=O)N2CS1=O
InChI
InChI=1S/C11H8ClNO3S2/c12-6-1-2-9-7(3-6)10(14)13-5-18(16)4-8(13)11(15)17-9/h1-3,8H,4-5H2
InChIKey
SBCSEGYGTITQFW-UHFFFAOYSA-N
Compound name
8-chloro-2-oxo-3,3a-dihydro-1H-[1,3]thiazolo[4,3-c][1,4]benzothiazepine-4,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

300.9634 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.97068 162.9
[M+Na]+ 323.95262 172.8
[M-H]- 299.95612 168.2
[M+NH4]+ 318.99722 181.4
[M+K]+ 339.92656 171.4
[M+H-H2O]+ 283.96066 159.3
[M+HCOO]- 345.96160 167.7
[M+CH3COO]- 359.97725 174.0
[M+Na-2H]- 321.93807 162.2
[M]+ 300.96285 164.1
[M]- 300.96395 164.1
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

patents stripe