CID 375393

Nsc655065

Structural Information

Molecular Formula

C₁₁H₉NO₂S₂

SMILES

C1C2C(=O)SC3=CC=CC=C3C(=O)N2CS1

InChI

InChI=1S/C11H9NO2S2/c13-10-7-3-1-2-4-9(7)16-11(14)8-5-15-6-12(8)10/h1-4,8H,5-6H2

InChIKey

JMLYUSITCFDZQS-UHFFFAOYSA-N

Compound name

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: 3
Patents: 251.00748 Da
Monoisotopic Mass: 2.0
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]+	252.01476	154.3
[M+Na]+	273.99670	161.7
[M-H]-	250.00020	159.1
[M+NH4]+	269.04130	173.4
[M+K]+	289.97064	161.1
[M+H-H2O]+	234.00474	150.1
[M+HCOO]-	296.00568	163.0
[M+CH3COO]-	310.02133	165.3
[M+Na-2H]-	271.98215	154.6
[M]+	251.00693	152.5
[M]-	251.00803	152.5

Literature stripe

literature stripe

Patent stripe

patents stripe