CID 3062639

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

Structural Information

Molecular Formula
C16H17N3O3
SMILES
C[C@@H]1CCO[C@@](O1)(CN2C=NC=N2)C3=CC4=CC=CC=C4O3
InChI
InChI=1S/C16H17N3O3/c1-12-6-7-20-16(22-12,9-19-11-17-10-18-19)15-8-13-4-2-3-5-14(13)21-15/h2-5,8,10-12H,6-7,9H2,1H3/t12-,16-/m1/s1
InChIKey
FZLVHAJCOZSNSP-MLGOLLRUSA-N
Compound name
1-[[(2R,4R)-2-(1-benzofuran-2-yl)-4-methyl-1,3-dioxan-2-yl]methyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.12698 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.13426 164.7
[M+Na]+ 322.11620 179.3
[M+NH4]+ 317.16080 173.6
[M+K]+ 338.09014 175.5
[M-H]- 298.11970 172.5
[M+Na-2H]- 320.10165 172.4
[M]+ 299.12643 169.3
[M]- 299.12753 169.3
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

No patent data available for this compound.