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
6
Annotation Hits

99
References

51583
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 112.8
[M+Na]+ 113.02091 124.6
[M+NH4]+ 108.06551 121.8
[M+K]+ 128.99485 120.7
[M-H]- 89.024414 118.3
[M+Na-2H]- 111.00636 117.9
[M]+ 90.031141 116.0
[M]- 90.032239 116.0
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