CID 3062606

98519-31-4

Structural Information

Molecular Formula
C17H17Cl2N3O4
SMILES
CCOC[C@H]1CO[C@@](O1)(CN2C=NC=N2)C3=CC4=CC(=CC(=C4O3)Cl)Cl
InChI
InChI=1S/C17H17Cl2N3O4/c1-2-23-6-13-7-24-17(26-13,8-22-10-20-9-21-22)15-4-11-3-12(18)5-14(19)16(11)25-15/h3-5,9-10,13H,2,6-8H2,1H3/t13-,17+/m0/s1
InChIKey
QASDENMPAIDIOJ-SUMWQHHRSA-N
Compound name
1-[[(2R,4S)-2-(5,7-dichloro-1-benzofuran-2-yl)-4-(ethoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.0596 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.06688 187.5
[M+Na]+ 420.04882 198.9
[M-H]- 396.05232 196.4
[M+NH4]+ 415.09342 200.1
[M+K]+ 436.02276 196.9
[M+H-H2O]+ 380.05686 180.2
[M+HCOO]- 442.05780 196.5
[M+CH3COO]- 456.07345 198.6
[M+Na-2H]- 418.03427 186.8
[M]+ 397.05905 198.1
[M]- 397.06015 198.1
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.