CID 3062625

98532-67-3

Structural Information

Molecular Formula
C14H11Cl2N3O3
SMILES
C1COC(O1)(CN2C=NC=N2)C3=CC4=CC(=CC(=C4O3)Cl)Cl
InChI
InChI=1S/C14H11Cl2N3O3/c15-10-3-9-4-12(22-13(9)11(16)5-10)14(20-1-2-21-14)6-19-8-17-7-18-19/h3-5,7-8H,1-2,6H2
InChIKey
DSBJCXOOXAUGCZ-UHFFFAOYSA-N
Compound name
1-[[2-(5,7-dichloro-1-benzofuran-2-yl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

339.01776 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.02504 171.9
[M+Na]+ 362.00698 184.1
[M-H]- 338.01048 180.8
[M+NH4]+ 357.05158 186.6
[M+K]+ 377.98092 182.0
[M+H-H2O]+ 322.01502 164.7
[M+HCOO]- 384.01596 181.7
[M+CH3COO]- 398.03161 184.1
[M+Na-2H]- 359.99243 173.0
[M]+ 339.01721 179.8
[M]- 339.01831 179.8
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

patents stripe