CID 6482639

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

Structural Information

Molecular Formula
C21H22ClN3O2S
SMILES
CN1[C@@](C[C@H](O1)CSC2=CC=C(C=C2)Cl)(C3=CC(=CC=C3)OC)N4C=CN=C4
InChI
InChI=1S/C21H22ClN3O2S/c1-24-21(25-11-10-23-15-25,16-4-3-5-18(12-16)26-2)13-19(27-24)14-28-20-8-6-17(22)7-9-20/h3-12,15,19H,13-14H2,1-2H3/t19-,21+/m0/s1
InChIKey
VNIWWTCHNQOEQS-PZJWPPBQSA-N
Compound name
(3S,5S)-5-[(4-chlorophenyl)sulfanylmethyl]-3-imidazol-1-yl-3-(3-methoxyphenyl)-2-methyl-1,2-oxazolidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.11212 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.11940 196.0
[M+Na]+ 438.10134 206.1
[M-H]- 414.10484 206.5
[M+NH4]+ 433.14594 208.2
[M+K]+ 454.07528 200.8
[M+H-H2O]+ 398.10938 186.9
[M+HCOO]- 460.11032 206.0
[M+CH3COO]- 474.12597 206.2
[M+Na-2H]- 436.08679 192.8
[M]+ 415.11157 202.4
[M]- 415.11267 202.4
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.