CID 3062610

98519-35-8

Structural Information

Molecular Formula
C18H21N3O3
SMILES
C[C@@H]1CC(O[C@](O1)(CN2C=NC=N2)C3=CC4=CC=CC=C4O3)(C)C
InChI
InChI=1S/C18H21N3O3/c1-13-9-17(2,3)24-18(23-13,10-21-12-19-11-20-21)16-8-14-6-4-5-7-15(14)22-16/h4-8,11-13H,9-10H2,1-3H3/t13-,18-/m1/s1
InChIKey
JQTASVIHJNIOAT-FZKQIMNGSA-N
Compound name
1-[[(2R,6R)-2-(1-benzofuran-2-yl)-4,4,6-trimethyl-1,3-dioxan-2-yl]methyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.1583 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.16558 172.6
[M+Na]+ 350.14752 183.1
[M-H]- 326.15102 182.1
[M+NH4]+ 345.19212 187.0
[M+K]+ 366.12146 182.5
[M+H-H2O]+ 310.15556 164.1
[M+HCOO]- 372.15650 189.3
[M+CH3COO]- 386.17215 184.7
[M+Na-2H]- 348.13297 176.8
[M]+ 327.15775 177.5
[M]- 327.15885 177.5
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.