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 184.6
[M+Na]+ 392.19445 198.3
[M+NH4]+ 387.23905 194.1
[M+K]+ 408.16839 191.8
[M-H]- 368.19795 192.2
[M+Na-2H]- 390.17990 192.6
[M]+ 369.20468 189.2
[M]- 369.20578 189.2
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