CID 70794

2,4,6-tris(chloromethyl)-1,3,5-trioxane

Structural Information

Molecular Formula
C6H9Cl3O3
SMILES
C(C1OC(OC(O1)CCl)CCl)Cl
InChI
InChI=1S/C6H9Cl3O3/c7-1-4-10-5(2-8)12-6(3-9)11-4/h4-6H,1-3H2
InChIKey
DZPKGHCUNRKJJO-UHFFFAOYSA-N
Compound name
2,4,6-tris(chloromethyl)-1,3,5-trioxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

233.96173 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.96901 145.5
[M+Na]+ 256.95095 153.5
[M-H]- 232.95445 148.8
[M+NH4]+ 251.99555 160.8
[M+K]+ 272.92489 152.8
[M+H-H2O]+ 216.95899 142.5
[M+HCOO]- 278.95993 149.2
[M+CH3COO]- 292.97558 186.4
[M+Na-2H]- 254.93640 151.0
[M]+ 233.96118 149.4
[M]- 233.96228 149.4
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

patents stripe