CID 3062637

98532-81-1

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]+ 342.18123 176.7
[M+Na]+ 364.16317 185.8
[M-H]- 340.16667 185.6
[M+NH4]+ 359.20777 190.2
[M+K]+ 380.13711 185.0
[M+H-H2O]+ 324.17121 167.6
[M+HCOO]- 386.17215 193.0
[M+CH3COO]- 400.18780 188.0
[M+Na-2H]- 362.14862 181.0
[M]+ 341.17340 181.4
[M]- 341.17450 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