CID 91198

1,3-dioxane, 5,5-dimethyl-4-(1-methylethyl)-2-phenyl-

Structural Information

Molecular Formula
C15H22O2
SMILES
CC(C)C1C(COC(O1)C2=CC=CC=C2)(C)C
InChI
InChI=1S/C15H22O2/c1-11(2)13-15(3,4)10-16-14(17-13)12-8-6-5-7-9-12/h5-9,11,13-14H,10H2,1-4H3
InChIKey
KBQKRKYMBMMZIS-UHFFFAOYSA-N
Compound name
5,5-dimethyl-2-phenyl-4-propan-2-yl-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

234.16199 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.169266 155.1
[M+Na]+ 257.151208 161.0
[M-H]- 233.154714 162.8
[M+NH4]+ 252.195813 172.4
[M+K]+ 273.125148 161.5
[M+H-H2O]+ 217.159250 148.7
[M+HCOO]- 279.160191 172.5
[M+CH3COO]- 293.175841 193.0
[M+Na-2H]- 255.136656 159.9
[M]+ 234.16144142 154.9
[M]- 234.16253858 154.9
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