CID 118753024

Bij1q409ua

Structural Information

Molecular Formula

C₁₇H₁₇N₃OS

SMILES

C1CN(CCN1)C2=NC3=CC=CC=C3S(=O)C4=CC=CC=C42

InChI

InChI=1S/C17H17N3OS/c21-22-15-7-3-1-5-13(15)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)22/h1-8,18H,9-12H2

InChIKey

DBPINWUPOPUKFW-UHFFFAOYSA-N

Compound name

6-piperazin-1-ylbenzo[b][1,4]benzothiazepine 11-oxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 311.10922 Da
Monoisotopic Mass: 1.2
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]+	312.11650	172.4
[M+Na]+	334.09844	179.4
[M-H]-	310.10194	176.1
[M+NH4]+	329.14304	184.0
[M+K]+	350.07238	176.5
[M+H-H2O]+	294.10648	163.6
[M+HCOO]-	356.10742	181.1
[M+CH3COO]-	370.12307	180.9
[M+Na-2H]-	332.08389	176.2
[M]+	311.10867	166.8
[M]-	311.10977	166.8

Literature stripe

literature stripe

Patent stripe

patents stripe