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

12
Patents

380.0153 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.022576 181.5
[M+Na]+ 403.004518 194.2
[M-H]- 379.008024 188.3
[M+NH4]+ 398.049123 196.6
[M+K]+ 418.978458 185.9
[M+H-H2O]+ 363.012560 175.6
[M+HCOO]- 425.013501 186.3
[M+CH3COO]- 439.029151 192.4
[M+Na-2H]- 400.989966 178.2
[M]+ 380.01475142 186.3
[M]- 380.01584858 186.3
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.