CID 3065807

Piperidine, 4-((6,11-dihydrodibenzo(b,e)thiepin-11-yl)oxy)-1-methyl-, maleate (1:1)

Structural Information

Molecular Formula

C₂₀H₂₃NOS

SMILES

CN1CCC(CC1)OC2C3=CC=CC=C3CSC4=CC=CC=C24

InChI

InChI=1S/C20H23NOS/c1-21-12-10-16(11-13-21)22-20-17-7-3-2-6-15(17)14-23-19-9-5-4-8-18(19)20/h2-9,16,20H,10-14H2,1H3

InChIKey

YOAORJGYOFRIRQ-UHFFFAOYSA-N

Compound name

4-(6,11-dihydrobenzo[c][1]benzothiepin-11-yloxy)-1-methylpiperidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 325.15002 Da
Monoisotopic Mass: 3.9
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]+	326.157296	176.6
[M+Na]+	348.139238	180.9
[M-H]-	324.142744	183.2
[M+NH4]+	343.183843	190.7
[M+K]+	364.113178	179.3
[M+H-H2O]+	308.147280	169.5
[M+HCOO]-	370.148221	186.7
[M+CH3COO]-	384.163871	185.4
[M+Na-2H]-	346.124686	178.4
[M]+	325.14947142	171.9
[M]-	325.15056858	171.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.