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]+ 328.165576 172.6
[M+Na]+ 350.147518 183.1
[M-H]- 326.151024 182.1
[M+NH4]+ 345.192123 187.0
[M+K]+ 366.121458 182.5
[M+H-H2O]+ 310.155560 164.1
[M+HCOO]- 372.156501 189.3
[M+CH3COO]- 386.172151 184.7
[M+Na-2H]- 348.132966 176.8
[M]+ 327.15775142 177.5
[M]- 327.15884858 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.