CID 6559

Isobutyronitrile

Structural Information

Molecular Formula

SMILES

CC(C)C#N

InChI

InChI=1S/C4H7N/c1-4(2)3-5/h4H,1-2H3

InChIKey

LRDFRRGEGBBSRN-UHFFFAOYSA-N

Compound name

2-methylpropanenitrile

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 39
References: 66391
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	110.4
[M+Na]+	92.047064	120.1
[M-H]-	68.050570	111.9
[M+NH4]+	87.091669	132.8
[M+K]+	108.02100	120.5
[M+H-H2O]+	52.055106	100.2
[M+HCOO]-	114.05605	130.6
[M+CH3COO]-	128.07170	177.5
[M+Na-2H]-	90.032512	117.5
[M]+	69.057297	105.6
[M]-	69.058395	105.6

Literature stripe

literature stripe

Patent stripe

patents stripe