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

17
Patents

192.11504 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.12232 141.5
[M+Na]+ 215.10426 148.0
[M-H]- 191.10776 149.3
[M+NH4]+ 210.14886 160.2
[M+K]+ 231.07820 148.7
[M+H-H2O]+ 175.11230 135.3
[M+HCOO]- 237.11324 160.9
[M+CH3COO]- 251.12889 181.9
[M+Na-2H]- 213.08971 149.8
[M]+ 192.11449 140.4
[M]- 192.11559 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