CID 171055

5-oxo-2(5h)-isoxazolepropanenitrile

Structural Information

Molecular Formula

C₆H₆N₂O₂

SMILES

C1=CN(OC1=O)CCC#N

InChI

InChI=1S/C6H6N2O2/c7-3-1-4-8-5-2-6(9)10-8/h2,5H,1,4H2

InChIKey

DNSSEQBYSHSUGR-UHFFFAOYSA-N

Compound name

3-(5-oxo-1,2-oxazol-2-yl)propanenitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 138.04292 Da
Monoisotopic Mass: 0.1
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]+	139.05020	126.6
[M+Na]+	161.03214	137.9
[M+NH4]+	156.07674	130.7
[M+K]+	177.00608	131.5
[M-H]-	137.03564	120.7
[M+Na-2H]-	159.01759	129.3
[M]+	138.04237	125.5
[M]-	138.04347	125.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.