CID 81868

Cyclodecyl acetate

Structural Information

Molecular Formula

C₁₂H₂₂O₂

SMILES

CC(=O)OC1CCCCCCCCC1

InChI

InChI=1S/C12H22O2/c1-11(13)14-12-9-7-5-3-2-4-6-8-10-12/h12H,2-10H2,1H3

InChIKey

KNPITBTYJPSSJM-UHFFFAOYSA-N

Compound name

cyclodecyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 10
Patents: 198.16199 Da
Monoisotopic Mass: 4.1
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]+	199.169266	146.0
[M+Na]+	221.151208	148.4
[M-H]-	197.154714	145.5
[M+NH4]+	216.195813	162.2
[M+K]+	237.125148	148.7
[M+H-H2O]+	181.159250	143.1
[M+HCOO]-	243.160191	163.1
[M+CH3COO]-	257.175841	179.2
[M+Na-2H]-	219.136656	147.2
[M]+	198.16144142	138.3
[M]-	198.16253858	138.3

Literature stripe

literature stripe

Patent stripe

patents stripe