CID 94825

1,1'-ethynylenedicyclohexanol

Structural Information

Molecular Formula

C₁₄H₂₂O₂

SMILES

C1CCC(CC1)(C#CC2(CCCCC2)O)O

InChI

InChI=1S/C14H22O2/c15-13(7-3-1-4-8-13)11-12-14(16)9-5-2-6-10-14/h15-16H,1-10H2

InChIKey

YMAIXWWPLZFJLA-UHFFFAOYSA-N

Compound name

1-[2-(1-hydroxycyclohexyl)ethynyl]cyclohexan-1-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 35
Patents: 222.16199 Da
Monoisotopic Mass: 2.1
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]+	223.16927	155.0
[M+Na]+	245.15121	163.9
[M+NH4]+	240.19581	162.2
[M+K]+	261.12515	151.4
[M-H]-	221.15471	149.6
[M+Na-2H]-	243.13666	159.0
[M]+	222.16144	154.0
[M]-	222.16254	154.0

Literature stripe

literature stripe

Patent stripe

patents stripe