CID 3023768

Schembl2415802

Structural Information

Molecular Formula

C₁₂H₂₀O₂

SMILES

CC(C)C(=O)OC1CCCC=CCC1

InChI

InChI=1S/C12H20O2/c1-10(2)12(13)14-11-8-6-4-3-5-7-9-11/h3-4,10-11H,5-9H2,1-2H3

InChIKey

WDZBGDCYTPOXNK-UHFFFAOYSA-N

Compound name

cyclooct-4-en-1-yl 2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 111
Patents: 196.14633 Da
Monoisotopic Mass: 3.4
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]+	197.153606	150.6
[M+Na]+	219.135548	154.2
[M-H]-	195.139054	152.1
[M+NH4]+	214.180153	159.3
[M+K]+	235.109488	155.0
[M+H-H2O]+	179.143590	147.0
[M+HCOO]-	241.144531	159.2
[M+CH3COO]-	255.160181	223.0
[M+Na-2H]-	217.120996	149.8
[M]+	196.14578142	149.6
[M]-	196.14687858	149.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe