CID 3062612

1,3-dioxolane-4-methanol, 2-(2-benzofuranyl)-2-(1h-1,2,4-triazol-1-ylmethyl)-, trans-

Structural Information

Molecular Formula
C15H15N3O4
SMILES
C1[C@@H](O[C@](O1)(CN2C=NC=N2)C3=CC4=CC=CC=C4O3)CO
InChI
InChI=1S/C15H15N3O4/c19-6-12-7-20-15(22-12,8-18-10-16-9-17-18)14-5-11-3-1-2-4-13(11)21-14/h1-5,9-10,12,19H,6-8H2/t12-,15+/m0/s1
InChIKey
ZHZAXCRDSDIEFS-SWLSCSKDSA-N
Compound name
[(2R,4S)-2-(1-benzofuran-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.10626 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.11354 160.9
[M+Na]+ 324.09548 170.6
[M-H]- 300.09898 169.6
[M+NH4]+ 319.14008 175.1
[M+K]+ 340.06942 170.7
[M+H-H2O]+ 284.10352 154.4
[M+HCOO]- 346.10446 179.5
[M+CH3COO]- 360.12011 173.5
[M+Na-2H]- 322.08093 164.2
[M]+ 301.10571 166.0
[M]- 301.10681 166.0
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.