CID 6482634

(3s,5s)-3-(4-chlorophenyl)-5-[(4-fluorophenyl)sulfanylmethyl]-3-imidazol-1-yl-2-methyl-isoxazolidine

Structural Information

Molecular Formula
C20H19ClFN3OS
SMILES
CN1[C@@](C[C@H](O1)CSC2=CC=C(C=C2)F)(C3=CC=C(C=C3)Cl)N4C=CN=C4
InChI
InChI=1S/C20H19ClFN3OS/c1-24-20(25-11-10-23-14-25,15-2-4-16(21)5-3-15)12-18(26-24)13-27-19-8-6-17(22)7-9-19/h2-11,14,18H,12-13H2,1H3/t18-,20+/m0/s1
InChIKey
XPEMAVCLKUGWIR-AZUAARDMSA-N
Compound name
(3S,5S)-3-(4-chlorophenyl)-5-[(4-fluorophenyl)sulfanylmethyl]-3-imidazol-1-yl-2-methyl-1,2-oxazolidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.09213 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.09941 191.0
[M+Na]+ 426.08135 201.8
[M-H]- 402.08485 200.2
[M+NH4]+ 421.12595 203.7
[M+K]+ 442.05529 195.6
[M+H-H2O]+ 386.08939 181.1
[M+HCOO]- 448.09033 200.2
[M+CH3COO]- 462.10598 201.2
[M+Na-2H]- 424.06680 187.5
[M]+ 403.09158 194.9
[M]- 403.09268 194.9
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.