CID 32087

Dibenzo(b,e)thiepin-11-ol, 6,11-dihydro-6-(3-(dimethylamino)propyl)-, 5,5-dioxide, hydrochloride

Structural Information

Molecular Formula

C₁₉H₂₃NO₃S

SMILES

CN(C)CCCC1C2=CC=CC=C2C(C3=CC=CC=C3S1(=O)=O)O

InChI

InChI=1S/C19H23NO3S/c1-20(2)13-7-12-17-14-8-3-4-9-15(14)19(21)16-10-5-6-11-18(16)24(17,22)23/h3-6,8-11,17,19,21H,7,12-13H2,1-2H3

InChIKey

HRTTTYHAQSNBFR-UHFFFAOYSA-N

Compound name

6-[3-(dimethylamino)propyl]-5,5-dioxo-6,11-dihydrobenzo[c][1]benzothiepin-11-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 345.13986 Da
Monoisotopic Mass: 2.3
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]+	346.147136	178.4
[M+Na]+	368.129078	184.7
[M-H]-	344.132584	184.6
[M+NH4]+	363.173683	195.1
[M+K]+	384.103018	184.9
[M+H-H2O]+	328.137120	173.0
[M+HCOO]-	390.138061	192.8
[M+CH3COO]-	404.153711	214.9
[M+Na-2H]-	366.114526	181.8
[M]+	345.13931142	180.2
[M]-	345.14040858	180.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.