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]+ 316.129196 165.1
[M+Na]+ 338.111138 174.8
[M-H]- 314.114644 174.8
[M+NH4]+ 333.155743 179.4
[M+K]+ 354.085078 175.5
[M+H-H2O]+ 298.119180 158.2
[M+HCOO]- 360.120121 184.8
[M+CH3COO]- 374.135771 177.9
[M+Na-2H]- 336.096586 168.2
[M]+ 315.12137142 172.2
[M]- 315.12246858 172.2
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.