CID 96170

1,4-dioxane-2,3-diol

Structural Information

Molecular Formula
C4H8O4
SMILES
C1COC(C(O1)O)O
InChI
InChI=1S/C4H8O4/c5-3-4(6)8-2-1-7-3/h3-6H,1-2H2
InChIKey
YLVACWCCJCZITJ-UHFFFAOYSA-N
Compound name
1,4-dioxane-2,3-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7586
Patents

120.04226 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 121.049536 120.1
[M+Na]+ 143.031478 126.5
[M-H]- 119.034984 122.2
[M+NH4]+ 138.076083 138.4
[M+K]+ 159.005418 128.5
[M+H-H2O]+ 103.039520 115.4
[M+HCOO]- 165.040461 137.9
[M+CH3COO]- 179.056111 161.6
[M+Na-2H]- 141.016926 128.3
[M]+ 120.04171142 117.6
[M]- 120.04280858 117.6
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