CID 95907

2-benzyl-5-methyl-5-propyl-1,3-dioxane

Structural Information

Molecular Formula
C15H22O2
SMILES
CCCC1(COC(OC1)CC2=CC=CC=C2)C
InChI
InChI=1S/C15H22O2/c1-3-9-15(2)11-16-14(17-12-15)10-13-7-5-4-6-8-13/h4-8,14H,3,9-12H2,1-2H3
InChIKey
OYLVIOZNQQRAIF-UHFFFAOYSA-N
Compound name
2-benzyl-5-methyl-5-propyl-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.16199 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.169266 155.5
[M+Na]+ 257.151208 160.8
[M-H]- 233.154714 162.7
[M+NH4]+ 252.195813 172.5
[M+K]+ 273.125148 160.7
[M+H-H2O]+ 217.159250 148.7
[M+HCOO]- 279.160191 173.9
[M+CH3COO]- 293.175841 190.9
[M+Na-2H]- 255.136656 162.2
[M]+ 234.16144142 155.5
[M]- 234.16253858 155.5
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

No patent data available for this compound.