CID 79602

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

Structural Information

Molecular Formula
C13H18O2
SMILES
CC1(COC(OC1)CC2=CC=CC=C2)C
InChI
InChI=1S/C13H18O2/c1-13(2)9-14-12(15-10-13)8-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3
InChIKey
IHCANIZNDDYSKJ-UHFFFAOYSA-N
Compound name
2-benzyl-5,5-dimethyl-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

206.13068 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.137956 146.2
[M+Na]+ 229.119898 152.3
[M-H]- 205.123404 153.8
[M+NH4]+ 224.164503 164.4
[M+K]+ 245.093838 152.8
[M+H-H2O]+ 189.127940 139.8
[M+HCOO]- 251.128881 165.3
[M+CH3COO]- 265.144531 184.9
[M+Na-2H]- 227.105346 153.9
[M]+ 206.13013142 145.5
[M]- 206.13122858 145.5
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