CID 294524

Cyclooctylurea

Structural Information

Molecular Formula

C₉H₁₈N₂O

SMILES

C1CCCC(CCC1)NC(=O)N

InChI

InChI=1S/C9H18N2O/c10-9(12)11-8-6-4-2-1-3-5-7-8/h8H,1-7H2,(H3,10,11,12)

InChIKey

DQNHNVJSWPPXFY-UHFFFAOYSA-N

Compound name

cyclooctylurea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 35
Patents: 170.1419 Da
Monoisotopic Mass: 1.9
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]+	171.14918	144.7
[M+Na]+	193.13112	147.9
[M-H]-	169.13462	146.0
[M+NH4]+	188.17572	153.5
[M+K]+	209.10506	148.6
[M+H-H2O]+	153.13916	141.1
[M+HCOO]-	215.14010	154.1
[M+CH3COO]-	229.15575	221.9
[M+Na-2H]-	191.11657	144.9
[M]+	170.14135	141.3
[M]-	170.14245	141.3

Literature stripe

literature stripe

Patent stripe

patents stripe