CID 8061

Valeronitrile

Structural Information

Molecular Formula

SMILES

CCCCC#N

InChI

InChI=1S/C5H9N/c1-2-3-4-5-6/h2-4H2,1H3

InChIKey

RFFFKMOABOFIDF-UHFFFAOYSA-N

Compound name

pentanenitrile

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 31
References: 23762
Patents: 83.0735 Da
Monoisotopic Mass: 1.1
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]+	84.080776	116.2
[M+Na]+	106.06272	127.2
[M+NH4]+	101.10732	121.9
[M+K]+	122.03666	118.1
[M-H]-	82.066224	109.7
[M+Na-2H]-	104.04817	119.3
[M]+	83.072951	115.0
[M]-	83.074049	115.0

Literature stripe

literature stripe

Patent stripe

patents stripe