CID 534471

4-methyl-2-oxopentanenitrile

Structural Information

Molecular Formula

SMILES

CC(C)CC(=O)C#N

InChI

InChI=1S/C6H9NO/c1-5(2)3-6(8)4-7/h5H,3H2,1-2H3

InChIKey

UYCTVHPXUZNWSQ-UHFFFAOYSA-N

Compound name

3-methylbutanoyl cyanide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 111.06841 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]+	112.07569	123.2
[M+Na]+	134.05763	133.0
[M+NH4]+	129.10223	127.7
[M+K]+	150.03157	125.5
[M-H]-	110.06113	115.5
[M+Na-2H]-	132.04308	124.7
[M]+	111.06786	121.4
[M]-	111.06896	121.4

Literature stripe

literature stripe

Patent stripe

patents stripe