CID 3007676

107679-93-6

Structural Information

Molecular Formula
C18H12Cl2FN3O2S
SMILES
C1=CC(=CC=C1[C@@H]2[C@@](OC(=S)O2)(CN3C=NC=N3)C4=C(C=C(C=C4)Cl)Cl)F
InChI
InChI=1S/C18H12Cl2FN3O2S/c19-12-3-6-14(15(20)7-12)18(8-24-10-22-9-23-24)16(25-17(27)26-18)11-1-4-13(21)5-2-11/h1-7,9-10,16H,8H2/t16-,18-/m1/s1
InChIKey
ZUPCMHBLKUSDDE-SJLPKXTDSA-N
Compound name
(4S,5R)-4-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolane-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

423.00113 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.00841 192.5
[M+Na]+ 445.99035 205.2
[M-H]- 421.99385 202.1
[M+NH4]+ 441.03495 203.6
[M+K]+ 461.96429 199.7
[M+H-H2O]+ 405.99839 183.7
[M+HCOO]- 467.99933 196.5
[M+CH3COO]- 482.01498 202.8
[M+Na-2H]- 443.97580 188.8
[M]+ 423.00058 198.2
[M]- 423.00168 198.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.