CID 3088594

1h-azepine-1-acetamide, hexahydro-n-(2,6-dimethylphenyl)-alpha-ethyl-

Structural Information

Molecular Formula

C₁₈H₂₈N₂O

SMILES

CCC(C(=O)NC1=C(C=CC=C1C)C)N2CCCCCC2

InChI

InChI=1S/C18H28N2O/c1-4-16(20-12-7-5-6-8-13-20)18(21)19-17-14(2)10-9-11-15(17)3/h9-11,16H,4-8,12-13H2,1-3H3,(H,19,21)

InChIKey

FGQBPCOZKCLUMQ-UHFFFAOYSA-N

Compound name

2-(azepan-1-yl)-N-(2,6-dimethylphenyl)butanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 288.22015 Da
Monoisotopic Mass: 4.0
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	168.9
[M+Na]+	311.209368	170.1
[M-H]-	287.212874	174.0
[M+NH4]+	306.253973	181.7
[M+K]+	327.183308	171.8
[M+H-H2O]+	271.217410	160.7
[M+HCOO]-	333.218351	185.3
[M+CH3COO]-	347.234001	207.3
[M+Na-2H]-	309.194816	168.4
[M]+	288.21960142	162.2
[M]-	288.22069858	162.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe