CID 79601

2-benzyl-1,3-dioxane

Structural Information

Molecular Formula
C11H14O2
SMILES
C1COC(OC1)CC2=CC=CC=C2
InChI
InChI=1S/C11H14O2/c1-2-5-10(6-3-1)9-11-12-7-4-8-13-11/h1-3,5-6,11H,4,7-9H2
InChIKey
OYXWNUNPFXKSEM-UHFFFAOYSA-N
Compound name
2-benzyl-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

135
Patents

178.09938 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.10666 137.4
[M+Na]+ 201.08860 142.4
[M-H]- 177.09210 144.6
[M+NH4]+ 196.13320 154.3
[M+K]+ 217.06254 143.0
[M+H-H2O]+ 161.09664 130.7
[M+HCOO]- 223.09758 157.2
[M+CH3COO]- 237.11323 178.2
[M+Na-2H]- 199.07405 145.9
[M]+ 178.09883 135.3
[M]- 178.09993 135.3
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