CID 10814675

134071-44-6

Structural Information

Molecular Formula
C21H20Cl2N2O5S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC[C@H]2CO[C@](O2)(CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl
InChI
InChI=1S/C21H20Cl2N2O5S/c1-15-2-5-18(6-3-15)31(26,27)29-12-17-11-28-21(30-17,13-25-9-8-24-14-25)19-7-4-16(22)10-20(19)23/h2-10,14,17H,11-13H2,1H3/t17-,21+/m1/s1
InChIKey
WAXNIYHZFWRPGS-UTKZUKDTSA-N
Compound name
[(2R,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

482.047 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.05428 205.9
[M+Na]+ 505.03622 220.2
[M+NH4]+ 500.08082 213.3
[M+K]+ 521.01016 213.4
[M-H]- 481.03972 212.6
[M+Na-2H]- 503.02167 214.0
[M]+ 482.04645 211.1
[M]- 482.04755 211.1
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