CID 16554

Cycluron

Structural Information

Molecular Formula

C₁₁H₂₂N₂O

SMILES

CN(C)C(=O)NC1CCCCCCC1

InChI

InChI=1S/C11H22N2O/c1-13(2)11(14)12-10-8-6-4-3-5-7-9-10/h10H,3-9H2,1-2H3,(H,12,14)

InChIKey

DQZCVNGCTZLGAQ-UHFFFAOYSA-N

Compound name

3-cyclooctyl-1,1-dimethylurea

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 1
References: 9144
Patents: 198.17322 Da
Monoisotopic Mass: 2.4
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]+	199.180496	151.6
[M+Na]+	221.162438	154.4
[M-H]-	197.165944	153.6
[M+NH4]+	216.207043	160.2
[M+K]+	237.136378	155.6
[M+H-H2O]+	181.170480	147.6
[M+HCOO]-	243.171421	161.1
[M+CH3COO]-	257.187071	226.0
[M+Na-2H]-	219.147886	151.0
[M]+	198.17267142	149.3
[M]-	198.17376858	149.3

Literature stripe

literature stripe

Patent stripe

patents stripe