CID 213846

N-desmethylmetitepine

Structural Information

Molecular Formula

C₁₉H₂₂N₂S₂

SMILES

CSC1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCNCC4

InChI

InChI=1S/C19H22N2S2/c1-22-15-6-7-19-16(13-15)17(21-10-8-20-9-11-21)12-14-4-2-3-5-18(14)23-19/h2-7,13,17,20H,8-12H2,1H3

InChIKey

UQNDJXPUYWDDFP-UHFFFAOYSA-N

Compound name

1-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 5
Patents: 342.12244 Da
Monoisotopic Mass: 3.8
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]+	343.129716	178.2
[M+Na]+	365.111658	182.6
[M-H]-	341.115164	181.5
[M+NH4]+	360.156263	189.9
[M+K]+	381.085598	179.1
[M+H-H2O]+	325.119700	171.0
[M+HCOO]-	387.120641	180.8
[M+CH3COO]-	401.136291	185.2
[M+Na-2H]-	363.097106	178.6
[M]+	342.12189142	171.7
[M]-	342.12298858	171.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe