CID 28164

Dibenzo(b,f)thiepin-10(11h)-one, 11-(4-methyl-1-piperazinyl)-, maleate (1:1)

Structural Information

Molecular Formula

C₁₉H₂₀N₂OS

SMILES

CN1CCN(CC1)C2C3=CC=CC=C3SC4=CC=CC=C4C2=O

InChI

InChI=1S/C19H20N2OS/c1-20-10-12-21(13-11-20)18-14-6-2-4-8-16(14)23-17-9-5-3-7-15(17)19(18)22/h2-9,18H,10-13H2,1H3

InChIKey

VGKHRBGSKSOGCN-UHFFFAOYSA-N

Compound name

6-(4-methylpiperazin-1-yl)-6H-benzo[b][1]benzothiepin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 324.12964 Da
Monoisotopic Mass: 3.4
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]+	325.136916	176.7
[M+Na]+	347.118858	182.7
[M-H]-	323.122364	182.5
[M+NH4]+	342.163463	189.8
[M+K]+	363.092798	180.6
[M+H-H2O]+	307.126900	168.5
[M+HCOO]-	369.127841	186.0
[M+CH3COO]-	383.143491	185.5
[M+Na-2H]-	345.104306	178.3
[M]+	324.12909142	171.9
[M]-	324.13018858	171.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe