CID 79409

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

Structural Information

Molecular Formula
C13H18O2
SMILES
CC1(COC(OC1)(C)C2=CC=CC=C2)C
InChI
InChI=1S/C13H18O2/c1-12(2)9-14-13(3,15-10-12)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
InChIKey
AALXTPRRKXUUOM-UHFFFAOYSA-N
Compound name
2,5,5-trimethyl-2-phenyl-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

57
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

literature stripe

Patent stripe

patents stripe