CID 19608196

24187-83-5

Structural Information

Molecular Formula

C₉H₁₁NO₂S

SMILES

C1CS(=O)(=O)C2=CC=CC=C2CN1

InChI

InChI=1S/C9H11NO2S/c11-13(12)6-5-10-7-8-3-1-2-4-9(8)13/h1-4,10H,5-7H2

InChIKey

UGWMPDCDNBCROY-UHFFFAOYSA-N

Compound name

2,3,4,5-tetrahydro-1lambda6,4-benzothiazepine 1,1-dioxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 92
Patents: 197.05106 Da
Monoisotopic Mass: 0.3
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]+	198.05834	136.2
[M+Na]+	220.04028	146.4
[M+NH4]+	215.08488	145.4
[M+K]+	236.01422	138.5
[M-H]-	196.04378	137.3
[M+Na-2H]-	218.02573	142.9
[M]+	197.05051	138.5
[M]-	197.05161	138.5

Literature stripe

literature stripe

Patent stripe

patents stripe