CID 204799

Piperazine, 1-(10,11-dihydro-11-methyldibenzo(b,f)thiepin-10-yl)-4-methyl-, maleate (1:1)

Structural Information

Molecular Formula

C₂₀H₂₄N₂S

SMILES

CC1C(C2=CC=CC=C2SC3=CC=CC=C13)N4CCN(CC4)C

InChI

InChI=1S/C20H24N2S/c1-15-16-7-3-5-9-18(16)23-19-10-6-4-8-17(19)20(15)22-13-11-21(2)12-14-22/h3-10,15,20H,11-14H2,1-2H3

InChIKey

MLTPXMMPZPVSPK-UHFFFAOYSA-N

Compound name

1-methyl-4-(6-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 324.16602 Da
Monoisotopic Mass: 4.0
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]+	325.173296	177.9
[M+Na]+	347.155238	183.4
[M-H]-	323.158744	183.5
[M+NH4]+	342.199843	191.1
[M+K]+	363.129178	180.9
[M+H-H2O]+	307.163280	169.6
[M+HCOO]-	369.164221	186.5
[M+CH3COO]-	383.179871	186.4
[M+Na-2H]-	345.140686	178.8
[M]+	324.16547142	172.7
[M]-	324.16656858	172.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.