CID 87938

19135-08-1

Structural Information

Molecular Formula

C₉H₁₄O

SMILES

C#CCC1(CCCCC1)O

InChI

InChI=1S/C9H14O/c1-2-6-9(10)7-4-3-5-8-9/h1,10H,3-8H2

InChIKey

CVFVGPVYIWNTJB-UHFFFAOYSA-N

Compound name

1-prop-2-ynylcyclohexan-1-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 56
Patents: 138.10446 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]+	139.111736	131.1
[M+Na]+	161.093678	139.6
[M-H]-	137.097184	132.1
[M+NH4]+	156.138283	151.7
[M+K]+	177.067618	135.1
[M+H-H2O]+	121.101720	121.2
[M+HCOO]-	183.102661	145.2
[M+CH3COO]-	197.118311	179.1
[M+Na-2H]-	159.079126	136.4
[M]+	138.10391142	121.5
[M]-	138.10500858	121.5

Literature stripe

literature stripe

Patent stripe

patents stripe