CID 69877

Cyclooctyl acetate

Structural Information

Molecular Formula

C₁₀H₁₈O₂

SMILES

CC(=O)OC1CCCCCCC1

InChI

InChI=1S/C10H18O2/c1-9(11)12-10-7-5-3-2-4-6-8-10/h10H,2-8H2,1H3

InChIKey

VBSHAXJPLHCYTH-UHFFFAOYSA-N

Compound name

cyclooctyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 339
Patents: 170.13068 Da
Monoisotopic Mass: 3.0
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]+	171.137956	146.3
[M+Na]+	193.119898	150.0
[M-H]-	169.123404	147.8
[M+NH4]+	188.164503	155.5
[M+K]+	209.093838	150.9
[M+H-H2O]+	153.127940	142.9
[M+HCOO]-	215.128881	155.0
[M+CH3COO]-	229.144531	220.2
[M+Na-2H]-	191.105346	146.2
[M]+	170.13013142	144.7
[M]-	170.13122858	144.7

Literature stripe

literature stripe

Patent stripe

patents stripe