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

18255
Patents

300.13617 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.143446 169.0
[M+Na]+ 323.125388 174.9
[M-H]- 299.128894 179.6
[M+NH4]+ 318.169993 182.7
[M+K]+ 339.099328 174.3
[M+H-H2O]+ 283.133430 161.1
[M+HCOO]- 345.134371 190.3
[M+CH3COO]- 359.150021 201.1
[M+Na-2H]- 321.110836 172.8
[M]+ 300.13562142 172.5
[M]- 300.13671858 172.5
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