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]+ 300.134256 164.9
[M+Na]+ 322.116198 174.2
[M-H]- 298.119704 173.9
[M+NH4]+ 317.160803 178.0
[M+K]+ 338.090138 173.8
[M+H-H2O]+ 282.124240 156.2
[M+HCOO]- 344.125181 182.1
[M+CH3COO]- 358.140831 177.0
[M+Na-2H]- 320.101646 169.5
[M]+ 299.12643142 168.2
[M]- 299.12752858 168.2
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.