CID 3062623

1-((2-(2-benzofuranyl)-1,3-dioxolan-2-yl)methyl)-1h-1,2,4-triazole

Structural Information

Molecular Formula
C14H13N3O3
SMILES
C1COC(O1)(CN2C=NC=N2)C3=CC4=CC=CC=C4O3
InChI
InChI=1S/C14H13N3O3/c1-2-4-12-11(3-1)7-13(20-12)14(18-5-6-19-14)8-17-10-15-9-16-17/h1-4,7,9-10H,5-6,8H2
InChIKey
WJXMCVUDLYYCHQ-UHFFFAOYSA-N
Compound name
1-[[2-(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

1
Patents

271.0957 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.102976 153.1
[M+Na]+ 294.084918 163.1
[M-H]- 270.088424 162.8
[M+NH4]+ 289.129523 169.0
[M+K]+ 310.058858 163.7
[M+H-H2O]+ 254.092960 146.2
[M+HCOO]- 316.093901 173.4
[M+CH3COO]- 330.109551 166.6
[M+Na-2H]- 292.070366 157.7
[M]+ 271.09515142 157.8
[M]- 271.09624858 157.8
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

patents stripe