CID 21890

5689-72-5

Structural Information

Molecular Formula
C12H16O3
SMILES
CC1COCOC1C2=CC=C(C=C2)OC
InChI
InChI=1S/C12H16O3/c1-9-7-14-8-15-12(9)10-3-5-11(13-2)6-4-10/h3-6,9,12H,7-8H2,1-2H3
InChIKey
ZHEZIDHIKDDZLJ-UHFFFAOYSA-N
Compound name
4-(4-methoxyphenyl)-5-methyl-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.10994 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.117216 145.2
[M+Na]+ 231.099158 151.6
[M-H]- 207.102664 153.0
[M+NH4]+ 226.143763 161.5
[M+K]+ 247.073098 152.5
[M+H-H2O]+ 191.107200 138.4
[M+HCOO]- 253.108141 164.8
[M+CH3COO]- 267.123791 185.6
[M+Na-2H]- 229.084606 151.8
[M]+ 208.10939142 145.7
[M]- 208.11048858 145.7
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.