CID 10086800

232597-73-8

Structural Information

Molecular Formula

C₁₇H₁₇N₃OS

SMILES

C1CN(CCN1)C2=NC3=C(C=C(C=C3)O)SC4=CC=CC=C42

InChI

InChI=1S/C17H17N3OS/c21-12-5-6-14-16(11-12)22-15-4-2-1-3-13(15)17(19-14)20-9-7-18-8-10-20/h1-6,11,18,21H,7-10H2

InChIKey

CAWOJGJDGLXKTF-UHFFFAOYSA-N

Compound name

6-piperazin-1-ylbenzo[b][1,4]benzothiazepin-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 35
Patents: 311.10922 Da
Monoisotopic Mass: 2.2
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]+	312.116496	172.1
[M+Na]+	334.098438	178.4
[M-H]-	310.101944	174.5
[M+NH4]+	329.143043	183.1
[M+K]+	350.072378	175.4
[M+H-H2O]+	294.106480	163.6
[M+HCOO]-	356.107421	179.3
[M+CH3COO]-	370.123071	180.0
[M+Na-2H]-	332.083886	175.7
[M]+	311.10867142	165.5
[M]-	311.10976858	165.5

Literature stripe

literature stripe

Patent stripe

patents stripe