CID 41240

54951-16-5

Structural Information

Molecular Formula

C₁₈H₂₈N₂O

SMILES

CC(C)N(CCN1C(=O)CCCC2=CC=CC=C21)C(C)C

InChI

InChI=1S/C18H28N2O/c1-14(2)19(15(3)4)12-13-20-17-10-6-5-8-16(17)9-7-11-18(20)21/h5-6,8,10,14-15H,7,9,11-13H2,1-4H3

InChIKey

PQQWTNHZXGJTDN-UHFFFAOYSA-N

Compound name

1-[2-[di(propan-2-yl)amino]ethyl]-4,5-dihydro-3H-1-benzazepin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 288.22015 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]+	289.227426	166.7
[M+Na]+	311.209368	169.4
[M-H]-	287.212874	171.4
[M+NH4]+	306.253973	181.6
[M+K]+	327.183308	171.8
[M+H-H2O]+	271.217410	159.6
[M+HCOO]-	333.218351	183.6
[M+CH3COO]-	347.234001	212.5
[M+Na-2H]-	309.194816	167.5
[M]+	288.21960142	164.1
[M]-	288.22069858	164.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.