CID 12276796

5,6-dihydro-1,4-dioxine-2-carbonitrile

Structural Information

Molecular Formula
C5H5NO2
SMILES
C1COC(=CO1)C#N
InChI
InChI=1S/C5H5NO2/c6-3-5-4-7-1-2-8-5/h4H,1-2H2
InChIKey
KVUINIWJOLRKFT-UHFFFAOYSA-N
Compound name
2,3-dihydro-1,4-dioxine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

111.03203 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 112.039306 114.2
[M+Na]+ 134.021248 123.7
[M-H]- 110.024754 118.4
[M+NH4]+ 129.065853 132.2
[M+K]+ 149.995188 124.7
[M+H-H2O]+ 94.029290 102.5
[M+HCOO]- 156.030231 132.6
[M+CH3COO]- 170.045881 179.1
[M+Na-2H]- 132.006696 124.4
[M]+ 111.03148142 109.1
[M]- 111.03257858 109.1
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

No patent data available for this compound.