CID 10450

1,3-dioxane

Structural Information

Molecular Formula
C4H8O2
SMILES
C1COCOC1
InChI
InChI=1S/C4H8O2/c1-2-5-4-6-3-1/h1-4H2
InChIKey
VDFVNEFVBPFDSB-UHFFFAOYSA-N
Compound name
1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

74
References

90573
Patents

88.05243 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 89.059706 113.1
[M+Na]+ 111.04165 118.6
[M-H]- 87.045154 117.4
[M+NH4]+ 106.08625 133.6
[M+K]+ 127.01559 121.7
[M+H-H2O]+ 71.049690 108.2
[M+HCOO]- 133.05063 133.6
[M+CH3COO]- 147.06628 160.3
[M+Na-2H]- 109.02710 123.8
[M]+ 88.051881 110.6
[M]- 88.052979 110.6
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