CID 10586481

13745-86-3

Structural Information

Molecular Formula

C₁₃H₈ClNS

SMILES

C1=CC=C2C(=C1)C(=NC3=CC=CC=C3S2)Cl

InChI

InChI=1S/C13H8ClNS/c14-13-9-5-1-3-7-11(9)16-12-8-4-2-6-10(12)15-13/h1-8H

InChIKey

ZFOZNNFYECYUQB-UHFFFAOYSA-N

Compound name

6-chlorobenzo[b][1,4]benzothiazepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 188
Patents: 245.00659 Da
Monoisotopic Mass: 4.2
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]+	246.013866	147.6
[M+Na]+	267.995808	158.3
[M-H]-	243.999314	153.2
[M+NH4]+	263.040413	166.6
[M+K]+	283.969748	156.3
[M+H-H2O]+	228.003850	142.9
[M+HCOO]-	290.004791	159.8
[M+CH3COO]-	304.020441	160.4
[M+Na-2H]-	265.981256	154.8
[M]+	245.00604142	148.9
[M]-	245.00713858	148.9

Literature stripe

literature stripe

Patent stripe

patents stripe