CID 137728

1-ethynyl-1-cycloheptanol

Structural Information

Molecular Formula

C₉H₁₄O

SMILES

C#CC1(CCCCCC1)O

InChI

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

InChIKey

QKJJSXGDSZZUKI-UHFFFAOYSA-N

Compound name

1-ethynylcycloheptan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 241
Patents: 138.10446 Da
Monoisotopic Mass: 2.3
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]+	139.11174	126.2
[M+Na]+	161.09368	134.8
[M+NH4]+	156.13828	132.2
[M+K]+	177.06762	126.6
[M-H]-	137.09718	120.3
[M+Na-2H]-	159.07913	130.2
[M]+	138.10391	125.1
[M]-	138.10501	125.1

Literature stripe

literature stripe

Patent stripe

patents stripe