CID 59235249

Chembl2177230

Structural Information

Molecular Formula
C17H14Cl2N2O2S
SMILES
C[C@]1(C(=O)N(C(=S)N1C)C2=CC(=C(C=C2)Cl)Cl)C3=CC=C(C=C3)O
InChI
InChI=1S/C17H14Cl2N2O2S/c1-17(10-3-6-12(22)7-4-10)15(23)21(16(24)20(17)2)11-5-8-13(18)14(19)9-11/h3-9,22H,1-2H3/t17-/m1/s1
InChIKey
YPONBLYNQFHCLA-QGZVFWFLSA-N
Compound name
(5R)-3-(3,4-dichlorophenyl)-5-(4-hydroxyphenyl)-1,5-dimethyl-2-sulfanylideneimidazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7
Patents

380.0153 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.02258 185.6
[M+Na]+ 403.00452 201.4
[M+NH4]+ 398.04912 194.7
[M+K]+ 418.97846 190.9
[M-H]- 379.00802 189.7
[M+Na-2H]- 400.98997 193.4
[M]+ 380.01475 190.3
[M]- 380.01585 190.3
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