CID 3062633

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

Structural Information

Molecular Formula
C17H19N3O3
SMILES
CC1(COC(OC1)(CN2C=NC=N2)C3=CC4=CC=CC=C4O3)C
InChI
InChI=1S/C17H19N3O3/c1-16(2)9-21-17(22-10-16,8-20-12-18-11-19-20)15-7-13-5-3-4-6-14(13)23-15/h3-7,11-12H,8-10H2,1-2H3
InChIKey
BDTUYKOVRKTPEU-UHFFFAOYSA-N
Compound name
1-[[2-(1-benzofuran-2-yl)-5,5-dimethyl-1,3-dioxan-2-yl]methyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

313.14264 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.14992 167.9
[M+Na]+ 336.13186 177.9
[M-H]- 312.13536 177.1
[M+NH4]+ 331.17646 182.5
[M+K]+ 352.10580 177.5
[M+H-H2O]+ 296.13990 159.2
[M+HCOO]- 358.14084 184.9
[M+CH3COO]- 372.15649 180.0
[M+Na-2H]- 334.11731 173.2
[M]+ 313.14209 172.0
[M]- 313.14319 172.0
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