CID 4985599

4-chloromethyl-[1,3]dioxane

Structural Information

Molecular Formula
C5H9ClO2
SMILES
C1COCOC1CCl
InChI
InChI=1S/C5H9ClO2/c6-3-5-1-2-7-4-8-5/h5H,1-4H2
InChIKey
GKUCVLXFBHZZDE-UHFFFAOYSA-N
Compound name
4-(chloromethyl)-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

136.02911 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.03639 124.2
[M+Na]+ 159.01833 130.9
[M-H]- 135.02183 128.4
[M+NH4]+ 154.06293 143.9
[M+K]+ 174.99227 131.6
[M+H-H2O]+ 119.02637 119.9
[M+HCOO]- 181.02731 139.6
[M+CH3COO]- 195.04296 168.3
[M+Na-2H]- 157.00378 133.0
[M]+ 136.02856 124.2
[M]- 136.02966 124.2
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