CID 559972

2-(chloromethyl)-1,3-dioxane

Structural Information

Molecular Formula
C5H9ClO2
SMILES
C1COC(OC1)CCl
InChI
InChI=1S/C5H9ClO2/c6-4-5-7-2-1-3-8-5/h5H,1-4H2
InChIKey
KFDXDCZKRGYUAE-UHFFFAOYSA-N
Compound name
2-(chloromethyl)-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

136.02911 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.036386 124.2
[M+Na]+ 159.018328 130.9
[M-H]- 135.021834 128.4
[M+NH4]+ 154.062933 143.9
[M+K]+ 174.992268 131.6
[M+H-H2O]+ 119.026370 119.9
[M+HCOO]- 181.027311 139.6
[M+CH3COO]- 195.042961 168.3
[M+Na-2H]- 157.003776 133.0
[M]+ 136.02856142 124.2
[M]- 136.02965858 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