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

4
Annotation Hits: 43
References: 4809
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]+	126.127726	125.1
[M+Na]+	148.109668	133.6
[M-H]-	124.113174	125.8
[M+NH4]+	143.154273	145.6
[M+K]+	164.083608	132.6
[M+H-H2O]+	108.117710	114.1
[M+HCOO]-	170.118651	145.1
[M+CH3COO]-	184.134301	187.6
[M+Na-2H]-	146.095116	131.5
[M]+	125.11990142	122.3
[M]-	125.12099858	122.3

Literature stripe

literature stripe

Patent stripe

patents stripe