CID 31286

Octanenitrile

Structural Information

Molecular Formula

C₈H₁₅N

SMILES

CCCCCCCC#N

InChI

InChI=1S/C8H15N/c1-2-3-4-5-6-7-8-9/h2-7H2,1H3

InChIKey

YSIMAPNUZAVQER-UHFFFAOYSA-N

Compound name

octanenitrile

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 43
References: 4590
Patents: 125.12045 Da
Monoisotopic Mass: 2.8
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]+	126.12773	128.3
[M+Na]+	148.10967	138.8
[M+NH4]+	143.15427	133.5
[M+K]+	164.08361	129.0
[M-H]-	124.11317	121.7
[M+Na-2H]-	146.09512	130.7
[M]+	125.11990	127.0
[M]-	125.12100	127.0

Literature stripe

literature stripe

Patent stripe

patents stripe