CID 583255

Cyclohexanecarbonitrile, 1-ethynyl-

Structural Information

Molecular Formula

C₉H₁₁N

SMILES

C#CC1(CCCCC1)C#N

InChI

InChI=1S/C9H11N/c1-2-9(8-10)6-4-3-5-7-9/h1H,3-7H2

InChIKey

RJKHNDIOAQTVLX-UHFFFAOYSA-N

Compound name

1-ethynylcyclohexane-1-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 133.08914 Da
Monoisotopic Mass: 2.2
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]+	134.09642	142.0
[M+Na]+	156.07836	151.9
[M-H]-	132.08186	145.4
[M+NH4]+	151.12296	157.8
[M+K]+	172.05230	146.4
[M+H-H2O]+	116.08640	128.9
[M+HCOO]-	178.08734	151.7
[M+CH3COO]-	192.10299	205.1
[M+Na-2H]-	154.06381	145.3
[M]+	133.08859	131.2
[M]-	133.08969	131.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.