CID 3062605

98519-30-3

Structural Information

Molecular Formula
C21H19N3O4
SMILES
C1[C@@H](O[C@](O1)(CN2C=NC=N2)C3=CC4=CC=CC=C4O3)COC5=CC=CC=C5
InChI
InChI=1S/C21H19N3O4/c1-2-7-17(8-3-1)25-11-18-12-26-21(28-18,13-24-15-22-14-23-24)20-10-16-6-4-5-9-19(16)27-20/h1-10,14-15,18H,11-13H2/t18-,21+/m0/s1
InChIKey
KFXMFRPCEMAZEC-GHTZIAJQSA-N
Compound name
1-[[(2R,4S)-2-(1-benzofuran-2-yl)-4-(phenoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.13754 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.14482 181.2
[M+Na]+ 400.12676 196.2
[M+NH4]+ 395.17136 189.7
[M+K]+ 416.10070 193.9
[M-H]- 376.13026 190.5
[M+Na-2H]- 398.11221 190.4
[M]+ 377.13699 186.3
[M]- 377.13809 186.3
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.