CID 474853

Chembl442011

Structural Information

Molecular Formula
C12H11NO4S2
SMILES
COC1=CC2=C(C=C1)SC(=O)C3CS(=O)CN3C2=O
InChI
InChI=1S/C12H11NO4S2/c1-17-7-2-3-10-8(4-7)11(14)13-6-19(16)5-9(13)12(15)18-10/h2-4,9H,5-6H2,1H3
InChIKey
DJNWUIBGMKUOAP-UHFFFAOYSA-N
Compound name
8-methoxy-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

297.01294 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.02022 164.1
[M+Na]+ 320.00216 171.9
[M-H]- 296.00566 169.1
[M+NH4]+ 315.04676 181.5
[M+K]+ 335.97610 172.0
[M+H-H2O]+ 280.01020 159.9
[M+HCOO]- 342.01114 172.8
[M+CH3COO]- 356.02679 174.8
[M+Na-2H]- 317.98761 163.5
[M]+ 297.01239 165.3
[M]- 297.01349 165.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.