CID 13199890

2-(3-chloropropyl)-2,5,5-trimethyl-1,3-dioxane

Structural Information

Molecular Formula
C10H19ClO2
SMILES
CC1(COC(OC1)(C)CCCCl)C
InChI
InChI=1S/C10H19ClO2/c1-9(2)7-12-10(3,13-8-9)5-4-6-11/h4-8H2,1-3H3
InChIKey
LESDKFYPLUGGMG-UHFFFAOYSA-N
Compound name
2-(3-chloropropyl)-2,5,5-trimethyl-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

206.10736 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.114636 142.0
[M+Na]+ 229.096578 149.4
[M-H]- 205.100084 146.6
[M+NH4]+ 224.141183 163.4
[M+K]+ 245.070518 149.5
[M+H-H2O]+ 189.104620 138.9
[M+HCOO]- 251.105561 156.0
[M+CH3COO]- 265.121211 183.8
[M+Na-2H]- 227.082026 150.2
[M]+ 206.10681142 145.0
[M]- 206.10790858 145.0
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