CID 92875

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

Structural Information

Molecular Formula
C11H14O2
SMILES
CC1(CCOCO1)C2=CC=CC=C2
InChI
InChI=1S/C11H14O2/c1-11(7-8-12-9-13-11)10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
InChIKey
UWMUVCPSXOGVND-UHFFFAOYSA-N
Compound name
4-methyl-4-phenyl-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

62
Patents

178.09938 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.10666 137.3
[M+Na]+ 201.08860 143.3
[M-H]- 177.09210 144.9
[M+NH4]+ 196.13320 156.3
[M+K]+ 217.06254 144.3
[M+H-H2O]+ 161.09664 131.1
[M+HCOO]- 223.09758 157.1
[M+CH3COO]- 237.11323 150.7
[M+Na-2H]- 199.07405 146.8
[M]+ 178.09883 135.5
[M]- 178.09993 135.5
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