CID 169864

37172-89-7

Structural Information

Molecular Formula

C₁₂H₂₀O

SMILES

CCC(C)C1CCCCC1(C#C)O

InChI

InChI=1S/C12H20O/c1-4-10(3)11-8-6-7-9-12(11,13)5-2/h2,10-11,13H,4,6-9H2,1,3H3

InChIKey

NETONJQRBNZZHO-UHFFFAOYSA-N

Compound name

2-butan-2-yl-1-ethynylcyclohexan-1-ol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 3
Patents: 180.15141 Da
Monoisotopic Mass: 3.0
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]+	181.158686	142.7
[M+Na]+	203.140628	150.6
[M-H]-	179.144134	143.7
[M+NH4]+	198.185233	162.0
[M+K]+	219.114568	146.1
[M+H-H2O]+	163.148670	132.8
[M+HCOO]-	225.149611	155.0
[M+CH3COO]-	239.165261	188.9
[M+Na-2H]-	201.126076	144.9
[M]+	180.15086142	133.8
[M]-	180.15195858	133.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe