CID 395789

Nsc700617

Structural Information

Molecular Formula

C₁₁H₈ClNO₂S₂

SMILES

C1C2C(=O)SC3=C(C=C(C=C3)Cl)C(=O)N2CS1

InChI

InChI=1S/C11H8ClNO2S2/c12-6-1-2-9-7(3-6)10(14)13-5-16-4-8(13)11(15)17-9/h1-3,8H,4-5H2

InChIKey

AOMSSVKFLVEWEK-UHFFFAOYSA-N

Compound name

8-chloro-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: 284.9685 Da
Monoisotopic Mass: 2.7
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]+	285.97578	159.9
[M+Na]+	307.95772	169.2
[M-H]-	283.96122	164.9
[M+NH4]+	303.00232	179.0
[M+K]+	323.93166	167.6
[M+H-H2O]+	267.96576	156.2
[M+HCOO]-	329.96670	164.5
[M+CH3COO]-	343.98235	171.0
[M+Na-2H]-	305.94317	159.5
[M]+	284.96795	160.1
[M]-	284.96905	160.1

Literature stripe

literature stripe

Patent stripe

patents stripe