CID 3062627

98532-69-5

Structural Information

Molecular Formula
C16H17N3O5
SMILES
COC1=CC(=C2C(=C1)C=C(O2)C3(OCCO3)CN4C=NC=N4)OC
InChI
InChI=1S/C16H17N3O5/c1-20-12-5-11-6-14(24-15(11)13(7-12)21-2)16(22-3-4-23-16)8-19-10-17-9-18-19/h5-7,9-10H,3-4,8H2,1-2H3
InChIKey
MARZMUKQVNRKLD-UHFFFAOYSA-N
Compound name
1-[[2-(5,7-dimethoxy-1-benzofuran-2-yl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.11682 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.12410 168.7
[M+Na]+ 354.10604 181.6
[M+NH4]+ 349.15064 176.3
[M+K]+ 370.07998 181.6
[M-H]- 330.10954 175.0
[M+Na-2H]- 352.09149 174.7
[M]+ 331.11627 172.5
[M]- 331.11737 172.5
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.