CID 4578030

Diofenolan

Structural Information

Molecular Formula
C18H20O4
SMILES
CCC1OCC(O1)COC2=CC=C(C=C2)OC3=CC=CC=C3
InChI
InChI=1S/C18H20O4/c1-2-18-20-13-17(22-18)12-19-14-8-10-16(11-9-14)21-15-6-4-3-5-7-15/h3-11,17-18H,2,12-13H2,1H3
InChIKey
ZDOOQPFIGYHZFV-UHFFFAOYSA-N
Compound name
2-ethyl-4-[(4-phenoxyphenoxy)methyl]-1,3-dioxolane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

15858
Patents

300.13617 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.14345 169.3
[M+Na]+ 323.12539 183.2
[M+NH4]+ 318.16999 177.6
[M+K]+ 339.09933 177.9
[M-H]- 299.12889 177.6
[M+Na-2H]- 321.11084 177.2
[M]+ 300.13562 173.8
[M]- 300.13672 173.8
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