CID 3062604

98519-29-0

Structural Information

Molecular Formula
C17H19N3O4
SMILES
CCOC[C@H]1CO[C@@](O1)(CN2C=NC=N2)C3=CC4=CC=CC=C4O3
InChI
InChI=1S/C17H19N3O4/c1-2-21-8-14-9-22-17(24-14,10-20-12-18-11-19-20)16-7-13-5-3-4-6-15(13)23-16/h3-7,11-12,14H,2,8-10H2,1H3/t14-,17+/m0/s1
InChIKey
CPRBQLZJMPPOOS-WMLDXEAASA-N
Compound name
1-[[(2R,4S)-2-(1-benzofuran-2-yl)-4-(ethoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.13754 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.144816 169.6
[M+Na]+ 352.126758 178.8
[M-H]- 328.130264 179.2
[M+NH4]+ 347.171363 183.3
[M+K]+ 368.100698 179.3
[M+H-H2O]+ 312.134800 162.5
[M+HCOO]- 374.135741 189.0
[M+CH3COO]- 388.151391 181.9
[M+Na-2H]- 350.112206 172.2
[M]+ 329.13699142 176.9
[M]- 329.13808858 176.9
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.