CID 95266

2-benzyl-4,4,6-trimethyl-1,3-dioxane

Structural Information

Molecular Formula
C14H20O2
SMILES
CC1CC(OC(O1)CC2=CC=CC=C2)(C)C
InChI
InChI=1S/C14H20O2/c1-11-10-14(2,3)16-13(15-11)9-12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3
InChIKey
KSEFBQCEGMTNPD-UHFFFAOYSA-N
Compound name
2-benzyl-4,4,6-trimethyl-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

381
Patents

220.14633 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.15361 150.3
[M+Na]+ 243.13555 156.9
[M-H]- 219.13905 158.1
[M+NH4]+ 238.18015 168.2
[M+K]+ 259.10949 157.1
[M+H-H2O]+ 203.14359 143.9
[M+HCOO]- 265.14453 169.0
[M+CH3COO]- 279.16018 189.0
[M+Na-2H]- 241.12100 156.9
[M]+ 220.14578 150.3
[M]- 220.14688 150.3
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