CID 395791

Nsc700619

Structural Information

Molecular Formula

C₁₁H₈ClNO₂S₂

SMILES

C1CSC2N1C(=O)C3=C(C=CC(=C3)Cl)SC2=O

InChI

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

InChIKey

WEBLWZKMDJQPRR-UHFFFAOYSA-N

Compound name

8-chloro-2,3a-dihydro-1H-[1,3]thiazolo[2,3-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