CID 54868

Dibenzo(b,e)thiepin-11-methanamine, 6,11-dihydro-4-methoxy-n-methyl-, hydrochloride

Structural Information

Molecular Formula

C₁₇H₁₉NOS

SMILES

CNCC1C2=C(C(=CC=C2)OC)SCC3=CC=CC=C13

InChI

InChI=1S/C17H19NOS/c1-18-10-15-13-7-4-3-6-12(13)11-20-17-14(15)8-5-9-16(17)19-2/h3-9,15,18H,10-11H2,1-2H3

InChIKey

QUMQGGVPNQOFAT-UHFFFAOYSA-N

Compound name

1-(4-methoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N-methylmethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 285.11874 Da
Monoisotopic Mass: 3.3
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]+	286.126016	163.7
[M+Na]+	308.107958	169.7
[M-H]-	284.111464	169.9
[M+NH4]+	303.152563	181.1
[M+K]+	324.081898	169.4
[M+H-H2O]+	268.116000	158.8
[M+HCOO]-	330.116941	179.5
[M+CH3COO]-	344.132591	174.6
[M+Na-2H]-	306.093406	168.3
[M]+	285.11819142	163.5
[M]-	285.11928858	163.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.