CID 11369918

5747-48-8

Structural Information

Molecular Formula

C₁₇H₁₇N₃S

SMILES

C1CN(CCN1)C2=NC3=CC=CC=C3SC4=CC=CC=C42

InChI

InChI=1S/C17H17N3S/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15/h1-8,18H,9-12H2

InChIKey

JLOAJISUHPIQOX-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 24
References: 370
Patents: 295.11432 Da
Monoisotopic Mass: 2.5
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]+	296.12160	168.2
[M+Na]+	318.10354	174.4
[M-H]-	294.10704	171.5
[M+NH4]+	313.14814	180.3
[M+K]+	334.07748	171.2
[M+H-H2O]+	278.11158	159.4
[M+HCOO]-	340.11252	176.7
[M+CH3COO]-	354.12817	176.6
[M+Na-2H]-	316.08899	172.6
[M]+	295.11377	161.5
[M]-	295.11487	161.5

Literature stripe

literature stripe

Patent stripe

patents stripe