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]+ 356.196876 183.8
[M+Na]+ 378.178818 192.2
[M-H]- 354.182324 192.4
[M+NH4]+ 373.223423 194.8
[M+K]+ 394.152758 190.8
[M+H-H2O]+ 338.186860 174.6
[M+HCOO]- 400.187801 199.6
[M+CH3COO]- 414.203451 194.4
[M+Na-2H]- 376.164266 185.5
[M]+ 355.18905142 188.7
[M]- 355.19014858 188.7
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

patents stripe