CID 3062583

98519-00-7

Structural Information

Molecular Formula
C15H13Cl2N3O3
SMILES
C1COC(OC1)(CN2C=NC=N2)C3=CC4=CC(=CC(=C4O3)Cl)Cl
InChI
InChI=1S/C15H13Cl2N3O3/c16-11-4-10-5-13(23-14(10)12(17)6-11)15(21-2-1-3-22-15)7-20-9-18-8-19-20/h4-6,8-9H,1-3,7H2
InChIKey
QFJWSFXJJVIGIX-UHFFFAOYSA-N
Compound name
1-[[2-(5,7-dichloro-1-benzofuran-2-yl)-1,3-dioxan-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

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.04068 172.5
[M+Na]+ 376.02262 188.8
[M+NH4]+ 371.06722 181.7
[M+K]+ 391.99656 183.6
[M-H]- 352.02612 180.0
[M+Na-2H]- 374.00807 180.1
[M]+ 353.03285 177.8
[M]- 353.03395 177.8
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.