CID 94841

20325-03-5

Structural Information

Molecular Formula

C₁₂H₂₀O

SMILES

CC(C)(C)C1CCC(CC1)(C#C)O

InChI

InChI=1S/C12H20O/c1-5-12(13)8-6-10(7-9-12)11(2,3)4/h1,10,13H,6-9H2,2-4H3

InChIKey

BPCZRRZEJCLZEW-UHFFFAOYSA-N

Compound name

4-tert-butyl-1-ethynylcyclohexan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 47
Patents: 180.15141 Da
Monoisotopic Mass: 2.7
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	144.9
[M+Na]+	203.140628	153.4
[M-H]-	179.144134	146.1
[M+NH4]+	198.185233	164.5
[M+K]+	219.114568	149.0
[M+H-H2O]+	163.148670	135.5
[M+HCOO]-	225.149611	156.7
[M+CH3COO]-	239.165261	187.9
[M+Na-2H]-	201.126076	148.7
[M]+	180.15086142	136.1
[M]-	180.15195858	136.1

Literature stripe

literature stripe

Patent stripe

patents stripe