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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe