CID 3062601

98519-25-6

Structural Information

Molecular Formula
C16H15Cl2N3O3
SMILES
CC[C@H]1CO[C@@](O1)(CN2C=NC=N2)C3=CC4=CC(=CC(=C4O3)Cl)Cl
InChI
InChI=1S/C16H15Cl2N3O3/c1-2-12-6-22-16(24-12,7-21-9-19-8-20-21)14-4-10-3-11(17)5-13(18)15(10)23-14/h3-5,8-9,12H,2,6-7H2,1H3/t12-,16+/m0/s1
InChIKey
QFEMPCGCIHFAAX-BLLLJJGKSA-N
Compound name
1-[[(2R,4S)-2-(5,7-dichloro-1-benzofuran-2-yl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.04904 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.05632 181.6
[M+Na]+ 390.03826 193.7
[M-H]- 366.04176 190.5
[M+NH4]+ 385.08286 195.4
[M+K]+ 406.01220 191.1
[M+H-H2O]+ 350.04630 174.4
[M+HCOO]- 412.04724 190.6
[M+CH3COO]- 426.06289 193.2
[M+Na-2H]- 388.02371 181.0
[M]+ 367.04849 190.5
[M]- 367.04959 190.5
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.