CID 112183

2,2,5-trimethyl-5-phenyl-1,3-dioxane

Structural Information

Molecular Formula
C13H18O2
SMILES
CC1(OCC(CO1)(C)C2=CC=CC=C2)C
InChI
InChI=1S/C13H18O2/c1-12(2)14-9-13(3,10-15-12)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
InChIKey
GAGMMTUVMITPBL-UHFFFAOYSA-N
Compound name
2,2,5-trimethyl-5-phenyl-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
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 144.6
[M+Na]+ 229.119898 151.7
[M-H]- 205.123404 152.7
[M+NH4]+ 224.164503 164.8
[M+K]+ 245.093838 152.6
[M+H-H2O]+ 189.127940 138.8
[M+HCOO]- 251.128881 163.7
[M+CH3COO]- 265.144531 184.7
[M+Na-2H]- 227.105346 153.6
[M]+ 206.13013142 144.3
[M]- 206.13122858 144.3
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