CID 10997643

Hexynylcyclohexanol

Structural Information

Molecular Formula

C₁₂H₂₀O

SMILES

CCCCC#CC1(CCCCC1)O

InChI

InChI=1S/C12H20O/c1-2-3-4-6-9-12(13)10-7-5-8-11-12/h13H,2-5,7-8,10-11H2,1H3

InChIKey

UJYZRMROGXVXFD-UHFFFAOYSA-N

Compound name

1-hex-1-ynylcyclohexan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 39
Patents: 180.15141 Da
Monoisotopic Mass: 3.3
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]+	181.15869	143.3
[M+Na]+	203.14063	153.3
[M+NH4]+	198.18523	149.6
[M+K]+	219.11457	141.9
[M-H]-	179.14413	137.0
[M+Na-2H]-	201.12608	146.3
[M]+	180.15086	142.2
[M]-	180.15196	142.2

Literature stripe

literature stripe

Patent stripe

patents stripe