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]+ 126.05495 119.5
[M+Na]+ 148.03689 128.8
[M-H]- 124.04040 123.4
[M+NH4]+ 143.08150 138.4
[M+K]+ 164.01083 128.2
[M+H-H2O]+ 108.04494 108.1
[M+HCOO]- 170.04588 137.4
[M+CH3COO]- 184.06153 182.3
[M+Na-2H]- 146.02234 126.8
[M]+ 125.04713 112.7
[M]- 125.04822 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