CID 3062582

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

Structural Information

Molecular Formula
C16H17N3O3
SMILES
CC[C@@H]1CO[C@@](O1)(CN2C=NC=N2)C3=CC4=CC=CC=C4O3
InChI
InChI=1S/C16H17N3O3/c1-2-13-8-20-16(22-13,9-19-11-17-10-18-19)15-7-12-5-3-4-6-14(12)21-15/h3-7,10-11,13H,2,8-9H2,1H3/t13-,16-/m1/s1
InChIKey
NDNRJWWYXRNCTI-CZUORRHYSA-N
Compound name
1-[[(2R,4R)-2-(1-benzofuran-2-yl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.12698 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.13426 162.9
[M+Na]+ 322.11620 172.9
[M-H]- 298.11970 172.6
[M+NH4]+ 317.16080 178.0
[M+K]+ 338.09014 172.9
[M+H-H2O]+ 282.12424 156.0
[M+HCOO]- 344.12518 182.5
[M+CH3COO]- 358.14083 175.9
[M+Na-2H]- 320.10165 165.8
[M]+ 299.12643 168.6
[M]- 299.12753 168.6
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.