CID 32060

Dibenzo(b,e)thiepin-11-propylamine, 6,11-dihydro-n,n-dimethyl-, 5,5-dioxide, fumarate (1:1)

Structural Information

Molecular Formula

C₁₉H₂₃NO₂S

SMILES

CN(C)CCCC1C2=CC=CC=C2CS(=O)(=O)C3=CC=CC=C13

InChI

InChI=1S/C19H23NO2S/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-23(21,22)19-12-6-5-10-18(17)19/h3-6,8-10,12,17H,7,11,13-14H2,1-2H3

InChIKey

WLAOWPGRDIGDOT-UHFFFAOYSA-N

Compound name

3-(5,5-dioxo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N,N-dimethylpropan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 329.14496 Da
Monoisotopic Mass: 3.2
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]+	330.152236	175.6
[M+Na]+	352.134178	181.9
[M-H]-	328.137684	182.9
[M+NH4]+	347.178783	193.4
[M+K]+	368.108118	181.8
[M+H-H2O]+	312.142220	169.9
[M+HCOO]-	374.143161	191.4
[M+CH3COO]-	388.158811	186.2
[M+Na-2H]-	350.119626	179.6
[M]+	329.14441142	177.3
[M]-	329.14550858	177.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.