CID 82418875

4-oxooxane-3-carbonitrile

Structural Information

Molecular Formula

SMILES

C1COCC(C1=O)C#N

InChI

InChI=1S/C6H7NO2/c7-3-5-4-9-2-1-6(5)8/h5H,1-2,4H2

InChIKey

QFDMETKURRPUKW-UHFFFAOYSA-N

Compound name

4-oxooxane-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 125.047676 Da
Monoisotopic Mass: -0.5
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]+	126.05495	126.5
[M+Na]+	148.03689	137.4
[M+NH4]+	143.08150	131.6
[M+K]+	164.01083	129.2
[M-H]-	124.04040	121.9
[M+Na-2H]-	146.02234	128.9
[M]+	125.04713	125.8
[M]-	125.04822	125.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe