CID 80394

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

Structural Information

Molecular Formula
C12H16O2
SMILES
CC1OCC(CO1)(C)C2=CC=CC=C2
InChI
InChI=1S/C12H16O2/c1-10-13-8-12(2,9-14-10)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKey
YMHKDLQYBBBVSW-UHFFFAOYSA-N
Compound name
2,5-dimethyl-5-phenyl-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

192.11504 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.122316 141.5
[M+Na]+ 215.104258 148.0
[M-H]- 191.107764 149.3
[M+NH4]+ 210.148863 160.2
[M+K]+ 231.078198 148.7
[M+H-H2O]+ 175.112300 135.3
[M+HCOO]- 237.113241 160.9
[M+CH3COO]- 251.128891 181.9
[M+Na-2H]- 213.089706 149.8
[M]+ 192.11449142 140.4
[M]- 192.11558858 140.4
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