CID 516645

113614-56-5

Structural Information

Molecular Formula
C21H22ClN3O
SMILES
CC1=CC=C(C=C1)[C@@H]2C[C@@](N(O2)C)(CN3C=CN=C3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C21H22ClN3O/c1-16-3-5-17(6-4-16)20-13-21(24(2)26-20,14-25-12-11-23-15-25)18-7-9-19(22)10-8-18/h3-12,15,20H,13-14H2,1-2H3/t20-,21+/m0/s1
InChIKey
PVSGWGTXWGYMKX-LEWJYISDSA-N
Compound name
(3S,5S)-3-(4-chlorophenyl)-3-(imidazol-1-ylmethyl)-2-methyl-5-(4-methylphenyl)-1,2-oxazolidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

367.14514 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.15242 187.7
[M+Na]+ 390.13436 197.0
[M-H]- 366.13786 197.5
[M+NH4]+ 385.17896 200.7
[M+K]+ 406.10830 191.0
[M+H-H2O]+ 350.14240 176.9
[M+HCOO]- 412.14334 201.6
[M+CH3COO]- 426.15899 198.2
[M+Na-2H]- 388.11981 186.3
[M]+ 367.14459 190.1
[M]- 367.14569 190.1
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

patents stripe