CID 6482635

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

Structural Information

Molecular Formula
C21H22ClN3OS
SMILES
CC1=CC=C(C=C1)SC[C@@H]2C[C@](N(O2)C)(C3=CC=C(C=C3)Cl)N4C=CN=C4
InChI
InChI=1S/C21H22ClN3OS/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
UADJARBUGLEUJZ-PZJWPPBQSA-N
Compound name
(3S,5S)-3-(4-chlorophenyl)-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

399.11722 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.12450 193.3
[M+Na]+ 422.10644 203.7
[M-H]- 398.10994 203.7
[M+NH4]+ 417.15104 206.3
[M+K]+ 438.08038 197.7
[M+H-H2O]+ 382.11448 184.2
[M+HCOO]- 444.11542 203.1
[M+CH3COO]- 458.13107 203.7
[M+Na-2H]- 420.09189 189.8
[M]+ 399.11667 198.4
[M]- 399.11777 198.4
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.