CID 3062602

98519-26-7

Structural Information

Molecular Formula
C15H13Cl2N3O3
SMILES
C[C@H]1CO[C@@](O1)(CN2C=NC=N2)C3=CC4=CC(=CC(=C4O3)Cl)Cl
InChI
InChI=1S/C15H13Cl2N3O3/c1-9-5-21-15(23-9,6-20-8-18-7-19-20)13-3-10-2-11(16)4-12(17)14(10)22-13/h2-4,7-9H,5-6H2,1H3/t9-,15+/m0/s1
InChIKey
WWNAUNMOERXNGG-BJOHPYRUSA-N
Compound name
1-[[(2R,4S)-2-(5,7-dichloro-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

353.0334 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.04068 177.0
[M+Na]+ 376.02262 189.6
[M-H]- 352.02612 186.1
[M+NH4]+ 371.06722 191.5
[M+K]+ 391.99656 187.3
[M+H-H2O]+ 336.03066 170.0
[M+HCOO]- 398.03160 186.5
[M+CH3COO]- 412.04725 189.1
[M+Na-2H]- 374.00807 177.0
[M]+ 353.03285 185.6
[M]- 353.03395 185.6
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.