CID 16058639

5-(4-chloro-5-phenyl-3-thienyl)-1,2,5-thiadiazolidin-3-one 1,1-dioxide

Structural Information

Molecular Formula
C12H9ClN2O3S2
SMILES
C1C(=O)NS(=O)(=O)N1C2=CSC(=C2Cl)C3=CC=CC=C3
InChI
InChI=1S/C12H9ClN2O3S2/c13-11-9(15-6-10(16)14-20(15,17)18)7-19-12(11)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,14,16)
InChIKey
LCPRWBWCEGWNKF-UHFFFAOYSA-N
Compound name
5-(4-chloro-5-phenylthiophen-3-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

327.9743 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.98158 168.9
[M+Na]+ 350.96352 181.6
[M-H]- 326.96702 176.5
[M+NH4]+ 346.00812 187.3
[M+K]+ 366.93746 174.9
[M+H-H2O]+ 310.97156 164.7
[M+HCOO]- 372.97250 176.7
[M+CH3COO]- 386.98815 181.0
[M+Na-2H]- 348.94897 166.6
[M]+ 327.97375 172.7
[M]- 327.97485 172.7
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