CID 3062588

1h-1,2,4-triazole, 1-((2-(5-chloro-2-benzofuranyl)-4-ethyl-1,3-dioxolan-2-yl)methyl)-, cis-

Structural Information

Molecular Formula
C16H16ClN3O3
SMILES
CC[C@@H]1CO[C@@](O1)(CN2C=NC=N2)C3=CC4=C(O3)C=CC(=C4)Cl
InChI
InChI=1S/C16H16ClN3O3/c1-2-13-7-21-16(23-13,8-20-10-18-9-19-20)15-6-11-5-12(17)3-4-14(11)22-15/h3-6,9-10,13H,2,7-8H2,1H3/t13-,16-/m1/s1
InChIKey
GKGMLPKHSHONGE-CZUORRHYSA-N
Compound name
1-[[(2R,4R)-2-(5-chloro-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

333.088 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.09528 172.8
[M+Na]+ 356.07722 184.1
[M-H]- 332.08072 182.5
[M+NH4]+ 351.12182 187.5
[M+K]+ 372.05116 182.6
[M+H-H2O]+ 316.08526 165.8
[M+HCOO]- 378.08620 187.4
[M+CH3COO]- 392.10185 185.3
[M+Na-2H]- 354.06267 174.1
[M]+ 333.08745 180.6
[M]- 333.08855 180.6
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.