CID 95632

4,4,6-trimethyl-2-phenyl-1,3-dioxane

Structural Information

Molecular Formula
C13H18O2
SMILES
CC1CC(OC(O1)C2=CC=CC=C2)(C)C
InChI
InChI=1S/C13H18O2/c1-10-9-13(2,3)15-12(14-10)11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3
InChIKey
OHAGICGDFQGNHT-UHFFFAOYSA-N
Compound name
4,4,6-trimethyl-2-phenyl-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7
Patents

206.13068 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.137956 145.5
[M+Na]+ 229.119898 152.6
[M-H]- 205.123404 153.6
[M+NH4]+ 224.164503 164.1
[M+K]+ 245.093838 153.1
[M+H-H2O]+ 189.127940 139.4
[M+HCOO]- 251.128881 164.7
[M+CH3COO]- 265.144531 186.0
[M+Na-2H]- 227.105346 152.7
[M]+ 206.13013142 145.3
[M]- 206.13122858 145.3
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