CID 3077230

Ethyl (5-((methylamino)acetyl)-5h-dibenz(b,f)azepin-3-yl)carbamate hydrochloride

Structural Information

Molecular Formula

C₂₀H₂₁N₃O₃

SMILES

CCOC(=O)NC1=CC2=C(C=CC3=CC=CC=C3N2C(=O)CNC)C=C1

InChI

InChI=1S/C20H21N3O3/c1-3-26-20(25)22-16-11-10-15-9-8-14-6-4-5-7-17(14)23(18(15)12-16)19(24)13-21-2/h4-12,21H,3,13H2,1-2H3,(H,22,25)

InChIKey

DTOLRINNIWHMEZ-UHFFFAOYSA-N

Compound name

ethyl N-[11-[2-(methylamino)acetyl]benzo[b][1]benzazepin-2-yl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 351.1583 Da
Monoisotopic Mass: 2.9
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]+	352.165576	182.1
[M+Na]+	374.147518	187.5
[M-H]-	350.151024	187.5
[M+NH4]+	369.192123	194.9
[M+K]+	390.121458	188.8
[M+H-H2O]+	334.155560	174.6
[M+HCOO]-	396.156501	202.0
[M+CH3COO]-	410.172151	219.5
[M+Na-2H]-	372.132966	187.3
[M]+	351.15775142	182.1
[M]-	351.15884858	182.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe