CID 3062635

98532-77-5

Structural Information

Molecular Formula
C17H17Cl2N3O3
SMILES
CC1(COC(OC1)(CN2C=NC=N2)C3=CC4=CC(=CC(=C4O3)Cl)Cl)C
InChI
InChI=1S/C17H17Cl2N3O3/c1-16(2)7-23-17(24-8-16,6-22-10-20-9-21-22)14-4-11-3-12(18)5-13(19)15(11)25-14/h3-5,9-10H,6-8H2,1-2H3
InChIKey
FPURNXYCHFHEAQ-UHFFFAOYSA-N
Compound name
1-[[2-(5,7-dichloro-1-benzofuran-2-yl)-5,5-dimethyl-1,3-dioxan-2-yl]methyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

381.0647 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.07198 182.5
[M+Na]+ 404.05392 194.6
[M-H]- 380.05742 191.0
[M+NH4]+ 399.09852 195.9
[M+K]+ 420.02786 191.9
[M+H-H2O]+ 364.06196 173.9
[M+HCOO]- 426.06290 189.3
[M+CH3COO]- 440.07855 193.6
[M+Na-2H]- 402.03937 184.8
[M]+ 381.06415 190.0
[M]- 381.06525 190.0
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