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

20
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

literature stripe

Patent stripe

patents stripe