CID 166259

1-ethynylcyclohexanol isobutyrate

Structural Information

Molecular Formula

C₁₂H₁₈O₂

SMILES

CC(C)C(=O)OC1(CCCCC1)C#C

InChI

InChI=1S/C12H18O2/c1-4-12(8-6-5-7-9-12)14-11(13)10(2)3/h1,10H,5-9H2,2-3H3

InChIKey

XORMBOZPLKMQMZ-UHFFFAOYSA-N

Compound name

(1-ethynylcyclohexyl) 2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 5
Patents: 194.13068 Da
Monoisotopic Mass: 2.9
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]+	195.13796	145.6
[M+Na]+	217.11990	153.1
[M-H]-	193.12340	147.4
[M+NH4]+	212.16450	164.6
[M+K]+	233.09384	149.5
[M+H-H2O]+	177.12794	135.0
[M+HCOO]-	239.12888	158.7
[M+CH3COO]-	253.14453	191.5
[M+Na-2H]-	215.10535	147.6
[M]+	194.13013	138.0
[M]-	194.13123	138.0

Literature stripe

literature stripe

Patent stripe

patents stripe