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]+ 320.07964 168.3
[M+Na]+ 342.06158 180.0
[M-H]- 318.06508 178.1
[M+NH4]+ 337.10618 183.5
[M+K]+ 358.03552 178.7
[M+H-H2O]+ 302.06962 161.4
[M+HCOO]- 364.07056 183.2
[M+CH3COO]- 378.08621 181.2
[M+Na-2H]- 340.04703 170.0
[M]+ 319.07181 175.8
[M]- 319.07291 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.