CID 3040673

Brn 0452199

Structural Information

Molecular Formula

C₂₀H₂₄N₂O₂S

SMILES

CCS(=O)(=O)C1=CC2=C(C=C1)N(C3=CC=CC=C3C=C2CCNC)C

InChI

InChI=1S/C20H24N2O2S/c1-4-25(23,24)17-9-10-20-18(14-17)15(11-12-21-2)13-16-7-5-6-8-19(16)22(20)3/h5-10,13-14,21H,4,11-12H2,1-3H3

InChIKey

NDKTZWQDILBKGC-UHFFFAOYSA-N

Compound name

2-(3-ethylsulfonyl-11-methylbenzo[b][1]benzazepin-5-yl)-N-methylethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 356.15585 Da
Monoisotopic Mass: 3.1
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]+	357.163126	185.5
[M+Na]+	379.145068	192.6
[M-H]-	355.148574	190.7
[M+NH4]+	374.189673	199.1
[M+K]+	395.119008	191.8
[M+H-H2O]+	339.153110	179.0
[M+HCOO]-	401.154051	199.3
[M+CH3COO]-	415.169701	217.8
[M+Na-2H]-	377.130516	189.6
[M]+	356.15530142	187.9
[M]-	356.15639858	187.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe