CID 95393

4-methyl-2-phenyl-1,3-dioxane

Structural Information

Molecular Formula
C11H14O2
SMILES
CC1CCOC(O1)C2=CC=CC=C2
InChI
InChI=1S/C11H14O2/c1-9-7-8-12-11(13-9)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3
InChIKey
NJDSRMVYAFOBIZ-UHFFFAOYSA-N
Compound name
4-methyl-2-phenyl-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

178.09938 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.10666 137.4
[M+Na]+ 201.08860 143.4
[M-H]- 177.09210 144.9
[M+NH4]+ 196.13320 154.6
[M+K]+ 217.06254 144.0
[M+H-H2O]+ 161.09664 130.8
[M+HCOO]- 223.09758 157.1
[M+CH3COO]- 237.11323 179.3
[M+Na-2H]- 199.07405 145.2
[M]+ 178.09883 135.7
[M]- 178.09993 135.7
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

No patent data available for this compound.