CID 52745

5h-dibenzo(b,g)(1,4)thiazocine, 6,7-dihydro-5-(3-diethylaminopropyl)-, 12,12-dioxide

Structural Information

Molecular Formula

C₂₁H₂₈N₂O₂S

SMILES

CCN(CC)CCCN1CCC2=CC=CC=C2S(=O)(=O)C3=CC=CC=C31

InChI

InChI=1S/C21H28N2O2S/c1-3-22(4-2)15-9-16-23-17-14-18-10-5-7-12-20(18)26(24,25)21-13-8-6-11-19(21)23/h5-8,10-13H,3-4,9,14-17H2,1-2H3

InChIKey

KXLPAYHMHHRMKJ-UHFFFAOYSA-N

Compound name

3-(5,5-dioxo-11,12-dihydrobenzo[b][1,6]benzothiazocin-10-yl)-N,N-diethylpropan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 372.18716 Da
Monoisotopic Mass: 4.0
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]+	373.194436	182.0
[M+Na]+	395.176378	186.7
[M-H]-	371.179884	184.1
[M+NH4]+	390.220983	189.1
[M+K]+	411.150318	185.2
[M+H-H2O]+	355.184420	176.9
[M+HCOO]-	417.185361	187.9
[M+CH3COO]-	431.201011	185.0
[M+Na-2H]-	393.161826	180.5
[M]+	372.18661142	183.7
[M]-	372.18770858	183.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.