CID 485690

Vrc3970

Structural Information

Molecular Formula
C22H22Cl2FN3O5S
SMILES
C1CS(=O)(=O)CCC1C2=C(C=C(C=C2)N3C[C@@H](OC3=O)CNC(=O)NC4=CC(=C(C=C4)Cl)Cl)F
InChI
InChI=1S/C22H22Cl2FN3O5S/c23-18-4-1-14(9-19(18)24)27-21(29)26-11-16-12-28(22(30)33-16)15-2-3-17(20(25)10-15)13-5-7-34(31,32)8-6-13/h1-4,9-10,13,16H,5-8,11-12H2,(H2,26,27,29)/t16-/m0/s1
InChIKey
ZEPVKGXIZDGMIB-INIZCTEOSA-N
Compound name
1-(3,4-dichlorophenyl)-3-[[(5S)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

529.06415 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.07143 217.4
[M+Na]+ 552.05337 224.6
[M-H]- 528.05687 227.6
[M+NH4]+ 547.09797 225.4
[M+K]+ 568.02731 218.9
[M+H-H2O]+ 512.06141 209.4
[M+HCOO]- 574.06235 220.6
[M+CH3COO]- 588.07800 241.6
[M+Na-2H]- 550.03882 213.5
[M]+ 529.06360 220.0
[M]- 529.06470 220.0
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.