CID 16105

1977-09-9

Structural Information

Molecular Formula

C₁₈H₁₉N₃S

SMILES

CN1CCN(CC1)C2=NC3=CC=CC=C3SC4=CC=CC=C42

InChI

InChI=1S/C18H19N3S/c1-20-10-12-21(13-11-20)18-14-6-2-4-8-16(14)22-17-9-5-3-7-15(17)19-18/h2-9H,10-13H2,1H3

InChIKey

SFMINLHQDVFHIR-UHFFFAOYSA-N

Compound name

6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 69
Patents: 309.12997 Da
Monoisotopic Mass: 3.0
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]+	310.137246	173.2
[M+Na]+	332.119188	180.2
[M-H]-	308.122694	177.9
[M+NH4]+	327.163793	185.7
[M+K]+	348.093128	177.5
[M+H-H2O]+	292.127230	163.9
[M+HCOO]-	354.128171	182.7
[M+CH3COO]-	368.143821	182.1
[M+Na-2H]-	330.104636	176.6
[M]+	309.12942142	168.8
[M]-	309.13051858	168.8

Literature stripe

literature stripe

Patent stripe

patents stripe