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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.07398 151.2
[M+Na]+ 270.05592 157.1
[M-H]- 246.05942 155.7
[M+NH4]+ 265.10052 168.5
[M+K]+ 286.02986 157.1
[M+H-H2O]+ 230.06396 145.8
[M+HCOO]- 292.06490 162.5
[M+CH3COO]- 306.08055 161.9
[M+Na-2H]- 268.04137 154.5
[M]+ 247.06615 146.8
[M]- 247.06725 146.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.