CID 57258641

5-(hydroxymethyl)-1,4-dioxan-2-one

Structural Information

Molecular Formula
C5H8O4
SMILES
C1C(OCC(=O)O1)CO
InChI
InChI=1S/C5H8O4/c6-1-4-2-9-5(7)3-8-4/h4,6H,1-3H2
InChIKey
HIQHCIVHNZGOKR-UHFFFAOYSA-N
Compound name
5-(hydroxymethyl)-1,4-dioxan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

132.04225 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.04953 122.4
[M+Na]+ 155.03147 129.2
[M-H]- 131.03497 125.8
[M+NH4]+ 150.07607 140.9
[M+K]+ 171.00541 131.3
[M+H-H2O]+ 115.03951 117.5
[M+HCOO]- 177.04045 141.7
[M+CH3COO]- 191.05610 166.3
[M+Na-2H]- 153.01692 130.7
[M]+ 132.04170 121.5
[M]- 132.04280 121.5
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