CID 11263572

850011-76-6

Structural Information

Molecular Formula

C₁₀H₁₃N

SMILES

C#CCC1(CCCCC1)C#N

InChI

InChI=1S/C10H13N/c1-2-6-10(9-11)7-4-3-5-8-10/h1H,3-8H2

InChIKey

HUDOBXSRRQTDHK-UHFFFAOYSA-N

Compound name

1-prop-2-ynylcyclohexane-1-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 147.1048 Da
Monoisotopic Mass: 2.5
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]+	148.112076	144.6
[M+Na]+	170.094018	154.3
[M-H]-	146.097524	147.9
[M+NH4]+	165.138623	160.1
[M+K]+	186.067958	148.6
[M+H-H2O]+	130.102060	131.4
[M+HCOO]-	192.103001	154.1
[M+CH3COO]-	206.118651	207.0
[M+Na-2H]-	168.079466	147.6
[M]+	147.10425142	134.0
[M]-	147.10534858	134.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.