CID 11970583

71556-70-2

Structural Information

Molecular Formula

C₁₃H₁₉NO₂

SMILES

CN1CCCCC(C1=O)C2=CC(=O)CCC2

InChI

InChI=1S/C13H19NO2/c1-14-8-3-2-7-12(13(14)16)10-5-4-6-11(15)9-10/h9,12H,2-8H2,1H3

InChIKey

XJZQHHIPUDRJGJ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 18
Patents: 221.14159 Da
Monoisotopic Mass: 0.7
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]+	222.148866	147.2
[M+Na]+	244.130808	150.8
[M-H]-	220.134314	152.6
[M+NH4]+	239.175413	162.9
[M+K]+	260.104748	152.5
[M+H-H2O]+	204.138850	140.3
[M+HCOO]-	266.139791	163.7
[M+CH3COO]-	280.155441	190.6
[M+Na-2H]-	242.116256	148.6
[M]+	221.14104142	139.1
[M]-	221.14213858	139.1

Literature stripe

literature stripe

Patent stripe

patents stripe