CID 474857

Chembl113071

Structural Information

Molecular Formula
C12H13NO2S
SMILES
C1CC2C(SC3=CC=CC=C3C(=O)N2C1)O
InChI
InChI=1S/C12H13NO2S/c14-11-8-4-1-2-6-10(8)16-12(15)9-5-3-7-13(9)11/h1-2,4,6,9,12,15H,3,5,7H2
InChIKey
DGYJLILSSACKKO-UHFFFAOYSA-N
Compound name
6-hydroxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzothiazepin-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

235.0667 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.07398 150.3
[M+Na]+ 258.05592 157.1
[M-H]- 234.05942 154.3
[M+NH4]+ 253.10052 169.5
[M+K]+ 274.02986 156.6
[M+H-H2O]+ 218.06396 145.8
[M+HCOO]- 280.06490 162.5
[M+CH3COO]- 294.08055 161.6
[M+Na-2H]- 256.04137 151.9
[M]+ 235.06615 146.9
[M]- 235.06725 146.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.