CID 171055

51580-99-5

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]+	139.050196	121.3
[M+Na]+	161.032138	132.7
[M-H]-	137.035644	123.9
[M+NH4]+	156.076743	140.1
[M+K]+	177.006078	132.1
[M+H-H2O]+	121.040180	108.4
[M+HCOO]-	183.041121	142.2
[M+CH3COO]-	197.056771	183.9
[M+Na-2H]-	159.017586	128.7
[M]+	138.04237142	119.0
[M]-	138.04346858	119.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.