CID 13420

Cycloundecanone

Structural Information

Molecular Formula

C₁₁H₂₀O

SMILES

C1CCCCCC(=O)CCCC1

InChI

InChI=1S/C11H20O/c12-11-9-7-5-3-1-2-4-6-8-10-11/h1-10H2

InChIKey

UPOSSYJVWXLPTA-UHFFFAOYSA-N

Compound name

cycloundecanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 681
Patents: 168.15141 Da
Monoisotopic Mass: 3.6
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]+	169.158686	137.8
[M+Na]+	191.140628	140.6
[M-H]-	167.144134	137.6
[M+NH4]+	186.185233	155.1
[M+K]+	207.114568	140.3
[M+H-H2O]+	151.148670	135.1
[M+HCOO]-	213.149611	155.5
[M+CH3COO]-	227.165261	173.0
[M+Na-2H]-	189.126076	140.6
[M]+	168.15086142	127.7
[M]-	168.15195858	127.7

Literature stripe

literature stripe

Patent stripe

patents stripe