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]+ 332.124096 167.8
[M+Na]+ 354.106038 178.1
[M-H]- 330.109544 178.0
[M+NH4]+ 349.150643 181.6
[M+K]+ 370.079978 179.4
[M+H-H2O]+ 314.114080 161.2
[M+HCOO]- 376.115021 187.6
[M+CH3COO]- 390.130671 180.8
[M+Na-2H]- 352.091486 170.6
[M]+ 331.11627142 176.7
[M]- 331.11736858 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.