CID 12450831

65195-19-9

Structural Information

Molecular Formula

C₆H₈N₂O₂

SMILES

C1COC(=O)N1CCC#N

InChI

InChI=1S/C6H8N2O2/c7-2-1-3-8-4-5-10-6(8)9/h1,3-5H2

InChIKey

UPASRSOPJOTVLN-UHFFFAOYSA-N

Compound name

3-(2-oxo-1,3-oxazolidin-3-yl)propanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 140.05858 Da
Monoisotopic Mass: -0.4
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]+	141.065856	122.1
[M+Na]+	163.047798	131.8
[M-H]-	139.051304	124.3
[M+NH4]+	158.092403	140.7
[M+K]+	179.021738	131.4
[M+H-H2O]+	123.055840	109.4
[M+HCOO]-	185.056781	140.5
[M+CH3COO]-	199.072431	184.5
[M+Na-2H]-	161.033246	128.0
[M]+	140.05803142	117.4
[M]-	140.05912858	117.4

Literature stripe

literature stripe

Patent stripe

patents stripe