CID 3062586

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

Structural Information

Molecular Formula
C15H14ClN3O3
SMILES
C[C@@H]1CO[C@@](O1)(CN2C=NC=N2)C3=CC4=C(O3)C=CC(=C4)Cl
InChI
InChI=1S/C15H14ClN3O3/c1-10-6-20-15(22-10,7-19-9-17-8-18-19)14-5-11-4-12(16)2-3-13(11)21-14/h2-5,8-10H,6-7H2,1H3/t10-,15-/m1/s1
InChIKey
LYAZAPNOXZNNCL-MEBBXXQBSA-N
Compound name
1-[[(2R,4R)-2-(5-chloro-1-benzofuran-2-yl)-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.07236 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.079636 168.3
[M+Na]+ 342.061578 180.0
[M-H]- 318.065084 178.1
[M+NH4]+ 337.106183 183.5
[M+K]+ 358.035518 178.7
[M+H-H2O]+ 302.069620 161.4
[M+HCOO]- 364.070561 183.2
[M+CH3COO]- 378.086211 181.2
[M+Na-2H]- 340.047026 170.0
[M]+ 319.07181142 175.8
[M]- 319.07290858 175.8
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

No patent data available for this compound.