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 176.2
[M+Na]+ 376.02262 187.3
[M-H]- 352.02612 184.2
[M+NH4]+ 371.06722 188.4
[M+K]+ 391.99656 184.8
[M+H-H2O]+ 336.03066 167.4
[M+HCOO]- 398.03160 183.4
[M+CH3COO]- 412.04725 187.3
[M+Na-2H]- 374.00807 178.7
[M]+ 353.03285 182.3
[M]- 353.03395 182.3
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.