CID 3062632

1-((2-(2-benzofuranyl)-4,5-dimethyl-1,3-dioxolan-2-yl)methyl)-1h-1,2,4-triazole

Structural Information

Molecular Formula
C16H17N3O3
SMILES
CC1C(OC(O1)(CN2C=NC=N2)C3=CC4=CC=CC=C4O3)C
InChI
InChI=1S/C16H17N3O3/c1-11-12(2)22-16(21-11,8-19-10-17-9-18-19)15-7-13-5-3-4-6-14(13)20-15/h3-7,9-12H,8H2,1-2H3
InChIKey
SZOGXYNIMJKAKT-UHFFFAOYSA-N
Compound name
1-[[2-(1-benzofuran-2-yl)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

299.12698 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.134256 163.5
[M+Na]+ 322.116198 174.5
[M-H]- 298.119704 173.7
[M+NH4]+ 317.160803 179.0
[M+K]+ 338.090138 174.4
[M+H-H2O]+ 282.124240 157.0
[M+HCOO]- 344.125181 183.1
[M+CH3COO]- 358.140831 176.9
[M+Na-2H]- 320.101646 165.8
[M]+ 299.12643142 169.7
[M]- 299.12752858 169.7
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

patents stripe