CID 474850

Chembl112761

Structural Information

Molecular Formula

C₁₃H₁₃NO₂S

SMILES

C1CCN2C(C1)C(=O)SC3=CC=CC=C3C2=O

InChI

InChI=1S/C13H13NO2S/c15-12-9-5-1-2-7-11(9)17-13(16)10-6-3-4-8-14(10)12/h1-2,5,7,10H,3-4,6,8H2

InChIKey

XCOGZIRHVGSWIA-UHFFFAOYSA-N

Compound name

7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzothiazepine-6,12-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 247.0667 Da
Monoisotopic Mass: 2.4
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]+	248.073976	151.2
[M+Na]+	270.055918	157.1
[M-H]-	246.059424	155.7
[M+NH4]+	265.100523	168.5
[M+K]+	286.029858	157.1
[M+H-H2O]+	230.063960	145.8
[M+HCOO]-	292.064901	162.5
[M+CH3COO]-	306.080551	161.9
[M+Na-2H]-	268.041366	154.5
[M]+	247.06615142	146.8
[M]-	247.06724858	146.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.