CID 20133182

1,4-dioxane-2-carbaldehyde

Structural Information

Molecular Formula
C5H8O3
SMILES
C1COC(CO1)C=O
InChI
InChI=1S/C5H8O3/c6-3-5-4-7-1-2-8-5/h3,5H,1-2,4H2
InChIKey
SOYANKPFXHJUCE-UHFFFAOYSA-N
Compound name
1,4-dioxane-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

638
Patents

116.04734 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.05462 119.0
[M+Na]+ 139.03656 125.3
[M-H]- 115.04006 123.5
[M+NH4]+ 134.08116 138.7
[M+K]+ 155.01050 128.0
[M+H-H2O]+ 99.044600 114.0
[M+HCOO]- 161.04554 139.6
[M+CH3COO]- 175.06119 165.6
[M+Na-2H]- 137.02201 128.5
[M]+ 116.04679 118.1
[M]- 116.04789 118.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe