CID 11970585

Unii-yl5sy12pgm

Structural Information

Molecular Formula

C₁₅H₂₃NO₂

SMILES

CCC1(CCCCN(C1=O)C)C2=CC(=O)CCC2

InChI

InChI=1S/C15H23NO2/c1-3-15(12-7-6-8-13(17)11-12)9-4-5-10-16(2)14(15)18/h11H,3-10H2,1-2H3

InChIKey

PHWHMJKWJICNLX-UHFFFAOYSA-N

Compound name

3-ethyl-1-methyl-3-(3-oxocyclohexen-1-yl)azepan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 249.17288 Da
Monoisotopic Mass: 1.4
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]+	250.180156	155.5
[M+Na]+	272.162098	159.1
[M-H]-	248.165604	160.8
[M+NH4]+	267.206703	172.0
[M+K]+	288.136038	160.2
[M+H-H2O]+	232.170140	148.5
[M+HCOO]-	294.171081	171.2
[M+CH3COO]-	308.186731	195.8
[M+Na-2H]-	270.147546	156.9
[M]+	249.17233142	148.2
[M]-	249.17342858	148.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe