CID 15495

1676-45-5

Structural Information

Molecular Formula

C₁₇H₂₈N₂O

SMILES

CC1C=C(C=C(N(C1=O)CCN2CCCCCC2)C)C

InChI

InChI=1S/C17H28N2O/c1-14-12-15(2)17(20)19(16(3)13-14)11-10-18-8-6-4-5-7-9-18/h12-13,15H,4-11H2,1-3H3

InChIKey

MWNDVYVAKSSJJT-UHFFFAOYSA-N

Compound name

1-[2-(azepan-1-yl)ethyl]-3,5,7-trimethyl-3H-azepin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 276.22015 Da
Monoisotopic Mass: 2.7
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]+	277.227426	167.8
[M+Na]+	299.209368	172.6
[M-H]-	275.212874	173.3
[M+NH4]+	294.253973	179.2
[M+K]+	315.183308	173.9
[M+H-H2O]+	259.217410	160.3
[M+HCOO]-	321.218351	181.2
[M+CH3COO]-	335.234001	210.4
[M+Na-2H]-	297.194816	167.0
[M]+	276.21960142	161.2
[M]-	276.22069858	161.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe