CID 3062596

98519-16-5

Structural Information

Molecular Formula
C16H14Cl2N2O3
SMILES
C1COC(OC1)(CN2C=CN=C2)C3=CC4=CC(=CC(=C4O3)Cl)Cl
InChI
InChI=1S/C16H14Cl2N2O3/c17-12-6-11-7-14(23-15(11)13(18)8-12)16(21-4-1-5-22-16)9-20-3-2-19-10-20/h2-3,6-8,10H,1,4-5,9H2
InChIKey
CXISOSYBSVEESX-UHFFFAOYSA-N
Compound name
1-[[2-(5,7-dichloro-1-benzofuran-2-yl)-1,3-dioxan-2-yl]methyl]imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.03815 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.045426 177.6
[M+Na]+ 375.027368 188.5
[M-H]- 351.030874 187.0
[M+NH4]+ 370.071973 191.4
[M+K]+ 391.001308 185.8
[M+H-H2O]+ 335.035410 170.0
[M+HCOO]- 397.036351 186.0
[M+CH3COO]- 411.052001 189.1
[M+Na-2H]- 373.012816 180.2
[M]+ 352.03760142 183.8
[M]- 352.03869858 183.8
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.