CID 3062603

98519-28-9

Structural Information

Molecular Formula
C16H17N3O4
SMILES
COC[C@H]1CO[C@@](O1)(CN2C=NC=N2)C3=CC4=CC=CC=C4O3
InChI
InChI=1S/C16H17N3O4/c1-20-7-13-8-21-16(23-13,9-19-11-17-10-18-19)15-6-12-4-2-3-5-14(12)22-15/h2-6,10-11,13H,7-9H2,1H3/t13-,16+/m0/s1
InChIKey
XGKPDTIWHMXLPQ-XJKSGUPXSA-N
Compound name
1-[[(2R,4S)-2-(1-benzofuran-2-yl)-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.12192 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.12920 165.6
[M+Na]+ 338.11114 178.7
[M+NH4]+ 333.15574 173.8
[M+K]+ 354.08508 177.9
[M-H]- 314.11464 172.3
[M+Na-2H]- 336.09659 172.3
[M]+ 315.12137 169.6
[M]- 315.12247 169.6
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.