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]+ 207.11464 142.0
[M+Na]+ 229.09658 149.4
[M-H]- 205.10008 146.6
[M+NH4]+ 224.14118 163.4
[M+K]+ 245.07052 149.5
[M+H-H2O]+ 189.10462 138.9
[M+HCOO]- 251.10556 156.0
[M+CH3COO]- 265.12121 183.8
[M+Na-2H]- 227.08203 150.2
[M]+ 206.10681 145.0
[M]- 206.10791 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