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

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]+	236.073976	150.3
[M+Na]+	258.055918	157.1
[M-H]-	234.059424	154.3
[M+NH4]+	253.100523	169.5
[M+K]+	274.029858	156.6
[M+H-H2O]+	218.063960	145.8
[M+HCOO]-	280.064901	162.5
[M+CH3COO]-	294.080551	161.6
[M+Na-2H]-	256.041366	151.9
[M]+	235.06615142	146.9
[M]-	235.06724858	146.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.