CID 120413

861-47-2

Structural Information

Molecular Formula

C₁₉H₂₃NOS

SMILES

CN(C)CCCOC1C2=CC=CC=C2CSC3=CC=CC=C13

InChI

InChI=1S/C19H23NOS/c1-20(2)12-7-13-21-19-16-9-4-3-8-15(16)14-22-18-11-6-5-10-17(18)19/h3-6,8-11,19H,7,12-14H2,1-2H3

InChIKey

SLKOJWXFKBPNMV-UHFFFAOYSA-N

Compound name

3-(6,11-dihydrobenzo[c][1]benzothiepin-11-yloxy)-N,N-dimethylpropan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 313.15002 Da
Monoisotopic Mass: 3.7
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]+	314.157296	172.4
[M+Na]+	336.139238	176.7
[M-H]-	312.142744	179.2
[M+NH4]+	331.183843	188.9
[M+K]+	352.113178	177.2
[M+H-H2O]+	296.147280	166.7
[M+HCOO]-	358.148221	187.9
[M+CH3COO]-	372.163871	182.6
[M+Na-2H]-	334.124686	175.9
[M]+	313.14947142	173.5
[M]-	313.15056858	173.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe