CID 3062611

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

Structural Information

Molecular Formula
C21H27N3O3
SMILES
CCCCC1(COC(OC1)(CN2C=NC=N2)C3=CC4=CC=CC=C4O3)CC
InChI
InChI=1S/C21H27N3O3/c1-3-5-10-20(4-2)13-25-21(26-14-20,12-24-16-22-15-23-24)19-11-17-8-6-7-9-18(17)27-19/h6-9,11,15-16H,3-5,10,12-14H2,1-2H3
InChIKey
ZIBLQCIVFVPAHQ-UHFFFAOYSA-N
Compound name
1-[[2-(1-benzofuran-2-yl)-5-butyl-5-ethyl-1,3-dioxan-2-yl]methyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

369.20523 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.21251 185.6
[M+Na]+ 392.19445 193.6
[M-H]- 368.19795 194.0
[M+NH4]+ 387.23905 197.8
[M+K]+ 408.16839 192.5
[M+H-H2O]+ 352.20249 176.0
[M+HCOO]- 414.20343 201.1
[M+CH3COO]- 428.21908 195.9
[M+Na-2H]- 390.17990 188.7
[M]+ 369.20468 190.8
[M]- 369.20578 190.8
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