CID 79521

5445-76-1

Structural Information

Molecular Formula

C₁₁H₁₆O₂

SMILES

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

InChI

InChI=1S/C11H16O2/c1-3-10(12)13-11(4-2)8-6-5-7-9-11/h2H,3,5-9H2,1H3

InChIKey

TWHCDUFZKOKIMI-UHFFFAOYSA-N

Compound name

(1-ethynylcyclohexyl) propanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 7
Patents: 180.11504 Da
Monoisotopic Mass: 2.3
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]+	181.12232	140.8
[M+Na]+	203.10426	148.9
[M-H]-	179.10776	142.7
[M+NH4]+	198.14886	160.3
[M+K]+	219.07820	145.1
[M+H-H2O]+	163.11230	130.2
[M+HCOO]-	225.11324	155.1
[M+CH3COO]-	239.12889	188.0
[M+Na-2H]-	201.08971	144.5
[M]+	180.11449	133.5
[M]-	180.11559	133.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe