CID 6525

1-ethynyl-1-cyclohexanol

Structural Information

Molecular Formula

C₈H₁₂O

SMILES

C#CC1(CCCCC1)O

InChI

InChI=1S/C8H12O/c1-2-8(9)6-4-3-5-7-8/h1,9H,3-7H2

InChIKey

QYLFHLNFIHBCPR-UHFFFAOYSA-N

Compound name

1-ethynylcyclohexan-1-ol

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 6
References: 21829
Patents: 124.08881 Da
Monoisotopic Mass: 1.7
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]+	125.09609	127.2
[M+Na]+	147.07803	136.1
[M-H]-	123.08153	128.4
[M+NH4]+	142.12263	148.3
[M+K]+	163.05197	131.9
[M+H-H2O]+	107.08607	117.5
[M+HCOO]-	169.08701	141.6
[M+CH3COO]-	183.10266	176.4
[M+Na-2H]-	145.06348	133.0
[M]+	124.08826	117.3
[M]-	124.08936	117.3

Literature stripe

literature stripe

Patent stripe

patents stripe