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
1
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]+ 207.13796 144.6
[M+Na]+ 229.11990 151.7
[M-H]- 205.12340 152.7
[M+NH4]+ 224.16450 164.8
[M+K]+ 245.09384 152.6
[M+H-H2O]+ 189.12794 138.8
[M+HCOO]- 251.12888 163.7
[M+CH3COO]- 265.14453 184.7
[M+Na-2H]- 227.10535 153.6
[M]+ 206.13013 144.3
[M]- 206.13123 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