CID 6482638

(3s,5s)-3-(4-fluorophenyl)-3-imidazol-1-yl-2-methyl-5-(p-tolylsulfanylmethyl)isoxazolidine

Structural Information

Molecular Formula
C21H22FN3OS
SMILES
CC1=CC=C(C=C1)SC[C@@H]2C[C@](N(O2)C)(C3=CC=C(C=C3)F)N4C=CN=C4
InChI
InChI=1S/C21H22FN3OS/c1-16-3-9-20(10-4-16)27-14-19-13-21(24(2)26-19,25-12-11-23-15-25)17-5-7-18(22)8-6-17/h3-12,15,19H,13-14H2,1-2H3/t19-,21+/m0/s1
InChIKey
XODJICJTNXJVJJ-PZJWPPBQSA-N
Compound name
(3S,5S)-3-(4-fluorophenyl)-3-imidazol-1-yl-2-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2-oxazolidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.14676 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.15404 187.9
[M+Na]+ 406.13598 197.9
[M-H]- 382.13948 197.3
[M+NH4]+ 401.18058 200.7
[M+K]+ 422.10992 192.6
[M+H-H2O]+ 366.14402 178.1
[M+HCOO]- 428.14496 201.6
[M+CH3COO]- 442.16061 198.4
[M+Na-2H]- 404.12143 184.6
[M]+ 383.14621 190.3
[M]- 383.14731 190.3
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.