CID 21600274

Ethynylcycloheptane

Structural Information

Molecular Formula

C₉H₁₄

SMILES

C#CC1CCCCCC1

InChI

InChI=1S/C9H14/c1-2-9-7-5-3-4-6-8-9/h1,9H,3-8H2

InChIKey

HAUJHRYGXOXTIR-UHFFFAOYSA-N

Compound name

ethynylcycloheptane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 61
Patents: 122.10955 Da
Monoisotopic Mass: 3.6
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]+	123.11683	126.6
[M+Na]+	145.09877	135.9
[M+NH4]+	140.14337	132.1
[M+K]+	161.07271	128.2
[M-H]-	121.10227	121.6
[M+Na-2H]-	143.08422	130.0
[M]+	122.10900	125.7
[M]-	122.11010	125.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe