CID 3062607

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

Structural Information

Molecular Formula
C18H21N3O3
SMILES
CCC1(COC(OC1)(CN2C=NC=N2)C3=CC4=CC=CC=C4O3)C
InChI
InChI=1S/C18H21N3O3/c1-3-17(2)10-22-18(23-11-17,9-21-13-19-12-20-21)16-8-14-6-4-5-7-15(14)24-16/h4-8,12-13H,3,9-11H2,1-2H3
InChIKey
QBIZYLGKEYAQGW-UHFFFAOYSA-N
Compound name
1-[[2-(1-benzofuran-2-yl)-5-ethyl-5-methyl-1,3-dioxan-2-yl]methyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

327.1583 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.16558 172.3
[M+Na]+ 350.14752 181.8
[M-H]- 326.15102 181.4
[M+NH4]+ 345.19212 186.3
[M+K]+ 366.12146 181.3
[M+H-H2O]+ 310.15556 163.4
[M+HCOO]- 372.15650 189.0
[M+CH3COO]- 386.17215 184.0
[M+Na-2H]- 348.13297 177.1
[M]+ 327.15775 176.7
[M]- 327.15885 176.7
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