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]+ 272.10298 153.1
[M+Na]+ 294.08492 163.1
[M-H]- 270.08842 162.8
[M+NH4]+ 289.12952 169.0
[M+K]+ 310.05886 163.7
[M+H-H2O]+ 254.09296 146.2
[M+HCOO]- 316.09390 173.4
[M+CH3COO]- 330.10955 166.6
[M+Na-2H]- 292.07037 157.7
[M]+ 271.09515 157.8
[M]- 271.09625 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