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]+ 300.13426 163.5
[M+Na]+ 322.11620 174.5
[M-H]- 298.11970 173.7
[M+NH4]+ 317.16080 179.0
[M+K]+ 338.09014 174.4
[M+H-H2O]+ 282.12424 157.0
[M+HCOO]- 344.12518 183.1
[M+CH3COO]- 358.14083 176.9
[M+Na-2H]- 320.10165 165.8
[M]+ 299.12643 169.7
[M]- 299.12753 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