CID 82418875

4-oxooxane-3-carbonitrile

Structural Information

Molecular Formula
C6H7NO2
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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.054952 119.5
[M+Na]+ 148.036894 128.8
[M-H]- 124.040400 123.4
[M+NH4]+ 143.081499 138.4
[M+K]+ 164.010834 128.2
[M+H-H2O]+ 108.044936 108.1
[M+HCOO]- 170.045877 137.4
[M+CH3COO]- 184.061527 182.3
[M+Na-2H]- 146.022342 126.8
[M]+ 125.04712742 112.7
[M]- 125.04822458 112.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe