CID 75579

3-oxobutanenitrile

Structural Information

Molecular Formula

SMILES

CC(=O)CC#N

InChI

InChI=1S/C4H5NO/c1-4(6)2-3-5/h2H2,1H3

InChIKey

OPXYNEYEDHAXOM-UHFFFAOYSA-N

Compound name

3-oxobutanenitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 1440
Patents: 83.03712 Da
Monoisotopic Mass: -0.2
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]+	84.044396	115.1
[M+Na]+	106.02634	125.6
[M+NH4]+	101.07094	120.0
[M+K]+	122.00028	117.8
[M-H]-	82.029844	107.7
[M+Na-2H]-	104.01179	117.5
[M]+	83.036571	113.5
[M]-	83.037669	113.5

Literature stripe

literature stripe

Patent stripe

patents stripe