CID 3062640

1-(2-(2-benzofuranyl)-5-ethyl-4-propyl-1,3-dioxan-2-yl)methyl-1h-1,2,4-triazole

Structural Information

Molecular Formula
C20H25N3O3
SMILES
CCCC1C(COC(O1)(CN2C=NC=N2)C3=CC4=CC=CC=C4O3)CC
InChI
InChI=1S/C20H25N3O3/c1-3-7-18-15(4-2)11-24-20(26-18,12-23-14-21-13-22-23)19-10-16-8-5-6-9-17(16)25-19/h5-6,8-10,13-15,18H,3-4,7,11-12H2,1-2H3
InChIKey
FDNGXABDLKHFPU-UHFFFAOYSA-N
Compound name
1-[[2-(1-benzofuran-2-yl)-5-ethyl-4-propyl-1,3-dioxan-2-yl]methyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

355.1896 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.19688 182.6
[M+Na]+ 378.17882 196.8
[M+NH4]+ 373.22342 190.9
[M+K]+ 394.15276 192.2
[M-H]- 354.18232 190.4
[M+Na-2H]- 376.16427 189.0
[M]+ 355.18905 187.1
[M]- 355.19015 187.1
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

patents stripe