CID 8008

Butyronitrile

Structural Information

Molecular Formula

SMILES

CCCC#N

InChI

InChI=1S/C4H7N/c1-2-3-4-5/h2-3H2,1H3

InChIKey

KVNRLNFWIYMESJ-UHFFFAOYSA-N

Compound name

butanenitrile

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 167
References: 86285
Patents: 69.057846 Da
Monoisotopic Mass: 0.5
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]+	70.065122	109.1
[M+Na]+	92.047064	119.0
[M-H]-	68.050570	110.4
[M+NH4]+	87.091669	131.5
[M+K]+	108.02100	119.0
[M+H-H2O]+	52.055106	98.8
[M+HCOO]-	114.05605	130.2
[M+CH3COO]-	128.07170	176.7
[M+Na-2H]-	90.032512	117.4
[M]+	69.057297	104.9
[M]-	69.058395	104.9

Literature stripe

literature stripe

Patent stripe

patents stripe