CID 3079508

125981-92-2

Structural Information

Molecular Formula

C₁₉H₂₁NO₂S

SMILES

CN(C)CCCOC1=CC=CC2=C1SC3=CC=CC=C3CC2=O

InChI

InChI=1S/C19H21NO2S/c1-20(2)11-6-12-22-17-9-5-8-15-16(21)13-14-7-3-4-10-18(14)23-19(15)17/h3-5,7-10H,6,11-13H2,1-2H3

InChIKey

ABEFCZUSQNMYQW-UHFFFAOYSA-N

Compound name

1-[3-(dimethylamino)propoxy]-6H-benzo[b][1]benzothiepin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 327.1293 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]+	328.136576	175.1
[M+Na]+	350.118518	180.2
[M-H]-	326.122024	182.2
[M+NH4]+	345.163123	191.1
[M+K]+	366.092458	181.0
[M+H-H2O]+	310.126560	169.4
[M+HCOO]-	372.127501	190.9
[M+CH3COO]-	386.143151	185.4
[M+Na-2H]-	348.103966	178.1
[M]+	327.12875142	177.2
[M]-	327.12984858	177.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.