CID 3062637

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

Structural Information

Molecular Formula
C19H23N3O3
SMILES
CCC1(COC(OC1)(CN2C=NC=N2)C3=CC4=CC=CC=C4O3)CC
InChI
InChI=1S/C19H23N3O3/c1-3-18(4-2)11-23-19(24-12-18,10-22-14-20-13-21-22)17-9-15-7-5-6-8-16(15)25-17/h5-9,13-14H,3-4,10-12H2,1-2H3
InChIKey
WGJBHZHZDFHDRV-UHFFFAOYSA-N
Compound name
1-[[2-(1-benzofuran-2-yl)-5,5-diethyl-1,3-dioxan-2-yl]methyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

341.17395 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.181226 176.7
[M+Na]+ 364.163168 185.8
[M-H]- 340.166674 185.6
[M+NH4]+ 359.207773 190.2
[M+K]+ 380.137108 185.0
[M+H-H2O]+ 324.171210 167.6
[M+HCOO]- 386.172151 193.0
[M+CH3COO]- 400.187801 188.0
[M+Na-2H]- 362.148616 181.0
[M]+ 341.17340142 181.4
[M]- 341.17449858 181.4
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