CID 3062605

1h-1,2,4-triazole, 1-((2-(2-benzofuranyl)-4-(phenoxymethyl)-1,3-dioxolan-2-yl)methyl)-, trans-

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]+ 378.144816 179.9
[M+Na]+ 400.126758 188.8
[M-H]- 376.130264 192.7
[M+NH4]+ 395.171363 191.1
[M+K]+ 416.100698 188.2
[M+H-H2O]+ 360.134800 171.6
[M+HCOO]- 422.135741 199.1
[M+CH3COO]- 436.151391 191.5
[M+Na-2H]- 398.112206 181.7
[M]+ 377.13699142 186.0
[M]- 377.13808858 186.0
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.