CID 69895

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

Structural Information

Molecular Formula
C12H16O2
SMILES
CC1(COC(OC1)C2=CC=CC=C2)C
InChI
InChI=1S/C12H16O2/c1-12(2)8-13-11(14-9-12)10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3
InChIKey
VUJMMVJKRWURKX-UHFFFAOYSA-N
Compound name
5,5-dimethyl-2-phenyl-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
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

literature stripe

Patent stripe

patents stripe