CID 78903

1-ethynylcyclohexyl acetate

Structural Information

Molecular Formula

C₁₀H₁₄O₂

SMILES

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

InChI

InChI=1S/C10H14O2/c1-3-10(12-9(2)11)7-5-4-6-8-10/h1H,4-8H2,2H3

InChIKey

YASSLXHVJQGNOK-UHFFFAOYSA-N

Compound name

(1-ethynylcyclohexyl) acetate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 2
References: 139
Patents: 166.09938 Da
Monoisotopic Mass: 1.8
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]+	167.106656	136.9
[M+Na]+	189.088598	145.4
[M-H]-	165.092104	139.0
[M+NH4]+	184.133203	156.9
[M+K]+	205.062538	141.8
[M+H-H2O]+	149.096640	126.5
[M+HCOO]-	211.097581	151.5
[M+CH3COO]-	225.113231	185.3
[M+Na-2H]-	187.074046	141.0
[M]+	166.09883142	129.2
[M]-	166.09992858	129.2

Literature stripe

literature stripe

Patent stripe

patents stripe