CID 13075060

Cyclooctanecarbonitrile

Structural Information

Molecular Formula

C₉H₁₅N

SMILES

C1CCCC(CCC1)C#N

InChI

InChI=1S/C9H15N/c10-8-9-6-4-2-1-3-5-7-9/h9H,1-7H2

InChIKey

CDJYSGGMWWVQOJ-UHFFFAOYSA-N

Compound name

cyclooctanecarbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 97
Patents: 137.12045 Da
Monoisotopic Mass: 3.1
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]+	138.12773	138.5
[M+Na]+	160.10967	143.4
[M-H]-	136.11317	140.1
[M+NH4]+	155.15427	147.4
[M+K]+	176.08361	143.2
[M+H-H2O]+	120.11771	132.7
[M+HCOO]-	182.11865	146.2
[M+CH3COO]-	196.13430	223.8
[M+Na-2H]-	158.09512	139.6
[M]+	137.11990	134.4
[M]-	137.12100	134.4

Literature stripe

literature stripe

Patent stripe

patents stripe