CID 8081

1,3,5-trioxane

Structural Information

Molecular Formula
C3H6O3
SMILES
C1OCOCO1
InChI
InChI=1S/C3H6O3/c1-4-2-6-3-5-1/h1-3H2
InChIKey
BGJSXRVXTHVRSN-UHFFFAOYSA-N
Compound name
1,3,5-trioxane
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

99
References

98263
Patents

90.03169 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 91.038966 112.2
[M+Na]+ 113.02091 118.1
[M-H]- 89.024414 117.2
[M+NH4]+ 108.06551 131.2
[M+K]+ 128.99485 122.8
[M+H-H2O]+ 73.028950 107.3
[M+HCOO]- 135.02989 132.2
[M+CH3COO]- 149.04554 159.7
[M+Na-2H]- 111.00636 124.3
[M]+ 90.031141 111.4
[M]- 90.032239 111.4
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.