CID 4380991

5871-68-1

Structural Information

Molecular Formula

C₁₃H₁₁NOS₂

SMILES

C1C(SC2=CC=CC=C2NC1=O)C3=CC=CS3

InChI

InChI=1S/C13H11NOS2/c15-13-8-12(11-6-3-7-16-11)17-10-5-2-1-4-9(10)14-13/h1-7,12H,8H2,(H,14,15)

InChIKey

LPKPHUUDFDWNPG-UHFFFAOYSA-N

Compound name

2-thiophen-2-yl-3,5-dihydro-2H-1,5-benzothiazepin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 261.0282 Da
Monoisotopic Mass: 2.6
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]+	262.03548	159.8
[M+Na]+	284.01742	166.3
[M-H]-	260.02092	165.4
[M+NH4]+	279.06202	176.7
[M+K]+	299.99136	164.5
[M+H-H2O]+	244.02546	154.6
[M+HCOO]-	306.02640	169.1
[M+CH3COO]-	320.04205	170.1
[M+Na-2H]-	282.00287	159.1
[M]+	261.02765	155.8
[M]-	261.02875	155.8

Literature stripe

literature stripe

Patent stripe

patents stripe