CID 61405

Allyl cyclohexanebutyrate

Structural Information

Molecular Formula

C₁₃H₂₂O₂

SMILES

C=CCOC(=O)CCCC1CCCCC1

InChI

InChI=1S/C13H22O2/c1-2-11-15-13(14)10-6-9-12-7-4-3-5-8-12/h2,12H,1,3-11H2

InChIKey

SIIAEMSHVLJRHI-UHFFFAOYSA-N

Compound name

prop-2-enyl 4-cyclohexylbutanoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 208
Patents: 210.16199 Da
Monoisotopic Mass: 4.3
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]+	211.169266	152.2
[M+Na]+	233.151208	155.1
[M-H]-	209.154714	154.0
[M+NH4]+	228.195813	170.5
[M+K]+	249.125148	153.2
[M+H-H2O]+	193.159250	145.8
[M+HCOO]-	255.160191	170.9
[M+CH3COO]-	269.175841	187.0
[M+Na-2H]-	231.136656	154.0
[M]+	210.16144142	150.0
[M]-	210.16253858	150.0

Literature stripe

literature stripe

Patent stripe

patents stripe