CID 3041833

10,11-dihydro-8-(ethylsulfonyl)-n,n,5-trimethyl-5h-dibenz(b,f)azepine-10-ethanamine

Structural Information

Molecular Formula

C₂₁H₂₈N₂O₂S

SMILES

CCS(=O)(=O)C1=CC2=C(C=C1)N(C3=CC=CC=C3CC2CCN(C)C)C

InChI

InChI=1S/C21H28N2O2S/c1-5-26(24,25)18-10-11-21-19(15-18)16(12-13-22(2)3)14-17-8-6-7-9-20(17)23(21)4/h6-11,15-16H,5,12-14H2,1-4H3

InChIKey

MOYNETOGAMLCBJ-UHFFFAOYSA-N

Compound name

2-(3-ethylsulfonyl-11-methyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 372.18716 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]+	373.194436	188.8
[M+Na]+	395.176378	194.6
[M-H]-	371.179884	194.8
[M+NH4]+	390.220983	202.2
[M+K]+	411.150318	195.0
[M+H-H2O]+	355.184420	182.0
[M+HCOO]-	417.185361	201.3
[M+CH3COO]-	431.201011	224.0
[M+Na-2H]-	393.161826	191.1
[M]+	372.18661142	191.3
[M]-	372.18770858	191.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.