CID 97791

5,5-dimethyl-2-(1-phenylethyl)-1,3-dioxane

Structural Information

Molecular Formula
C14H20O2
SMILES
CC(C1OCC(CO1)(C)C)C2=CC=CC=C2
InChI
InChI=1S/C14H20O2/c1-11(12-7-5-4-6-8-12)13-15-9-14(2,3)10-16-13/h4-8,11,13H,9-10H2,1-3H3
InChIKey
CYSFBBKZAKVSNZ-UHFFFAOYSA-N
Compound name
5,5-dimethyl-2-(1-phenylethyl)-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

220.14633 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.15361 151.2
[M+Na]+ 243.13555 156.6
[M-H]- 219.13905 158.7
[M+NH4]+ 238.18015 168.7
[M+K]+ 259.10949 157.3
[M+H-H2O]+ 203.14359 144.7
[M+HCOO]- 265.14453 168.9
[M+CH3COO]- 279.16018 188.8
[M+Na-2H]- 241.12100 157.2
[M]+ 220.14578 150.2
[M]- 220.14688 150.2
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