CID 3062628

98532-70-8

Structural Information

Molecular Formula
C16H15Cl2N3O4
SMILES
COC[C@@H]1CO[C@@](O1)(CN2C=NC=N2)C3=CC4=CC(=CC(=C4O3)Cl)Cl
InChI
InChI=1S/C16H15Cl2N3O4/c1-22-5-12-6-23-16(25-12,7-21-9-19-8-20-21)14-3-10-2-11(17)4-13(18)15(10)24-14/h2-4,8-9,12H,5-7H2,1H3/t12-,16-/m1/s1
InChIKey
BYXWBCUXPQKHSC-MLGOLLRUSA-N
Compound name
1-[[(2R,4R)-2-(5,7-dichloro-1-benzofuran-2-yl)-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.04398 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.05126 183.0
[M+Na]+ 406.03320 194.9
[M-H]- 382.03670 192.1
[M+NH4]+ 401.07780 196.2
[M+K]+ 422.00714 193.1
[M+H-H2O]+ 366.04124 176.0
[M+HCOO]- 428.04218 192.3
[M+CH3COO]- 442.05783 194.6
[M+Na-2H]- 404.01865 182.9
[M]+ 383.04343 193.3
[M]- 383.04453 193.3
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.