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 167.8
[M+Na]+ 354.10604 178.1
[M-H]- 330.10954 178.0
[M+NH4]+ 349.15064 181.6
[M+K]+ 370.07998 179.4
[M+H-H2O]+ 314.11408 161.2
[M+HCOO]- 376.11502 187.6
[M+CH3COO]- 390.13067 180.8
[M+Na-2H]- 352.09149 170.6
[M]+ 331.11627 176.7
[M]- 331.11737 176.7
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.