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

6
Annotation Hits: 31
References: 31457
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	113.1
[M+Na]+	106.06272	122.6
[M-H]-	82.066224	114.3
[M+NH4]+	101.10732	135.0
[M+K]+	122.03666	122.4
[M+H-H2O]+	66.070760	102.7
[M+HCOO]-	128.07170	133.9
[M+CH3COO]-	142.08735	179.5
[M+Na-2H]-	104.04817	121.0
[M]+	83.072951	109.2
[M]-	83.074049	109.2

Literature stripe

literature stripe

Patent stripe

patents stripe