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 166.9
[M+Na]+ 336.13186 181.4
[M+NH4]+ 331.17646 177.1
[M+K]+ 352.10580 175.8
[M-H]- 312.13536 174.6
[M+Na-2H]- 334.11731 176.0
[M]+ 313.14209 171.7
[M]- 313.14319 171.7
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