CID 21533

5-ethyl-2-(furan-2-yl)-4-propyl-1,3-dioxane

Structural Information

Molecular Formula
C13H20O3
SMILES
CCCC1C(COC(O1)C2=CC=CO2)CC
InChI
InChI=1S/C13H20O3/c1-3-6-11-10(4-2)9-15-13(16-11)12-7-5-8-14-12/h5,7-8,10-11,13H,3-4,6,9H2,1-2H3
InChIKey
OUGLWZHYCRWZCQ-UHFFFAOYSA-N
Compound name
5-ethyl-2-(furan-2-yl)-4-propyl-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

6
Patents

224.14125 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.148526 152.6
[M+Na]+ 247.130468 158.6
[M-H]- 223.133974 160.6
[M+NH4]+ 242.175073 168.7
[M+K]+ 263.104408 160.0
[M+H-H2O]+ 207.138510 146.9
[M+HCOO]- 269.139451 171.5
[M+CH3COO]- 283.155101 188.8
[M+Na-2H]- 245.115916 156.9
[M]+ 224.14070142 154.8
[M]- 224.14179858 154.8
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